data/database/test_pure_screening.csv

Name,smiles,CAS,Formula,Class,CN_Measured,source_CN,YSI_Unified_Measured,source_YSI

"(1,1-dimethylethyl)-benzene",CC(C)(C)c1ccccc1,98-06-6,C10H14,Aromatics,,,291.1,Detailed YSI Database Volume 2.xlsx

(1-butynyl)-benzene,CCC#Cc1ccccc1,622-76-4,C10H10,aromatic,,,480.8,Detailed YSI Database Volume 2.xlsx

(1-methylethenyl)-benzene,C=C(C)c1ccccc1,98-83-9,C9H10,Aromatics,,,286.4,Detailed YSI Database Volume 2.xlsx

(1-methylpropyl)-benzene,CCC(C)c1ccccc1,135-98-8,C10H14,Aromatics,6,1-s2.0-S0016236121013168-mmc2.xlsx,199.1,Detailed YSI Database Volume 2.xlsx

(1-propenyl)-benzene,C/C=C/c1ccccc1,637-50-3,C9H10,Aromatics,,,352.2,Detailed YSI Database Volume 2.xlsx

(1-propynyl)-benzene,CC#Cc1ccccc1,673-32-5,C9H8,Aromatics,,,427.5,Detailed YSI Database Volume 2.xlsx

"(2,2-dimethylpropyl)-benzene",CC(C)(C)CC1=CC=CC=C1,1007-26-7,C11H16,Aromatics,,,272.8,Detailed YSI Database Volume 2.xlsx

(2-methyl-1-propenyl)-benzene,CC(C)=Cc1ccccc1,768-49-0,C10H12,Aromatics,,,436.9,Detailed YSI Database Volume 2.xlsx

(2-methylpropyl)-benzene,CC(C)Cc1ccccc1,538-93-2,C10H14,Aromatics,,,257.6,Detailed YSI Database Volume 2.xlsx

(2-methylpropyl)cyclopentane,CC(C)CC1CCCC1,,,,47.8,Chen 2024.xlsx,,

(2-propenyl)-benzene,C=CCc1ccccc1,300-57-2,C9H10,Aromatics,,,310.9,Detailed YSI Database Volume 2.xlsx

(2-propynyl)-benzene,C#CCc1ccccc1,10147-11-2,C9H8,Aromatics,,,443.7,Detailed YSI Database Volume 2.xlsx

(3-butenyl)-benzene,C=CCCc1ccccc1,768-56-9,C10H12,Aromatics,,,275.9,Detailed YSI Database Volume 2.xlsx

(3-butynyl)-benzene,C#CCCc1ccccc1,16520-62-0,C10H10,Aromatics,,,298.9,Detailed YSI Database Volume 2.xlsx

(3-methylbutyl)-benzene,CC(C)CCc1ccccc1,2049-94-7,C11H16,Aromatics,,,258.1,Detailed YSI Database Volume 2.xlsx

(4R) -1- methyl- 4- (1- methylethenyl) -cyclohexene,,,,,19,NSEI.xlsx,,

"(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol_x000B__x000B_",,,,,19.7,NSEI.xlsx,,

"(9Z)- Octadecenoic acid , methyl ester",,,,,54.5,NSEI.xlsx,,

"(9Z, 12Z) - Octadecadienoic acid, methyl ester",,,,,38,NSEI.xlsx,,

(R )-(+ )-limonene,CC1=CC[C@@H](CC1)C(=C)C,5989-27-5,C10H16 ,Cycloalkanes,19,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

(R)-2-butanol,CCC(C)O,14898-79-4,C4H10O,Alcohols,,,25.2,Detailed YSI Database Volume 2.xlsx

(S)-2-butanol,CCC(C)O,4221-99-2,C4H10O,Alcohols,,,25.3,Detailed YSI Database Volume 2.xlsx

"1, 1'- [methylenebis(oxy) ] bis- butane",,,,,70,NSEI.xlsx,,

"1, 1'- [oxybis(methyleneoxy ) ] bis-ethane",,,,,63,NSEI.xlsx,,

"1, 1'- oxybis-3- methyl-butane",,,,,96,NSEI.xlsx,,

"1, 1'- oxybis-butane",,,,,115.4,NSEI.xlsx,,

"1, 1'- oxybis-ethane",,,,,140,NSEI.xlsx,,

"1, 1'- oxybis-methane",,,,,55,NSEI.xlsx,,

"1, 1'- oxybis-pentane",,,,,111,NSEI.xlsx,,

"1, 1'- oxybis[2- methoxy-ethane",,,,,54.6,NSEI.xlsx,,

"1, 1'- oxybis[2- methyl]-propane",,,,,59.7,NSEI.xlsx,,

"1,1'-oxybis-propane",,,,,106,NSEI.xlsx,,

"1,1,1-trimethoxyethane",CC(OC)(OC)OC,1445-45-0,C5H12O3,Acyclic ethers,,,12.7,Detailed YSI Database Volume 2.xlsx

"1,1,2,4-Tetramethylcyclopentane",CC1CC(C(C1)(C)C)C,90674-66-1,C9H16,Cycloalkanes,34.2,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,1,2-Trimethylcyclohexane",CC1CCCCC1(C)C,7094-26-0,C9H18,Cycloalkanes,29,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,1,2-Trimethylcyclopropane",CC1CC1(C)C,4127-45-1,C6H12,Cycloalkanes,17,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,1,2-trimethylcyclohexane",CC1CCCCC1(C)C,,,,29,Chen 2024.xlsx,,

"1,1,3-Trimethylcyclohexane",CC1CCCC(C1)(C)C,3073-66-3,C9H18,Cycloalkanes,29.3,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,1,3-Trimethylcyclopentane",CC1CCC(C1)(C)C,4516-69-2,C8H16,Cycloalkanes,16,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,1-DIETHOXYETHANE",CCOC(C)OCC,105-57-7,C6H14O2,Acyclic ethers,57.3,1-s2.0-S0016236121013168-mmc2.xlsx,22.4,1-s2.0-S0016236121013168-mmc2.xlsx

"1,1-Dimethoxy-2-propanone",CC(=O)C(OC)OC,,,,,,14.8,Chen 2024.xlsx

"1,1-Dimethylethyl Ester",,,,,,,30,Chen 2024.xlsx

"1,1-diethoxy ethane",CCOC(C)OCC,105-57-7,,,47.05,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,1-diethoxy-ethane",CCOC(C)OCC,,,,57.3,NSEI.xlsx,,

"1,1-diethoxyethane",CCOC(C)OCC,105-57-7,C6H14O2,other multi-oxygen compounds,57.3,Chen 2024.xlsx,22.4,Detailed YSI Database Volume 2.xlsx

"1,1-diethoxypropane",CCC(OCC)OCC,05/08/4744,C7H16O2,Acyclic ethers,,,27.3,Detailed YSI Database Volume 2.xlsx

"1,1-dimethoxy-2-propanone",CC(=O)C(OC)OC,6342-56-9,C5H10O3,Polyfunctionals,,,14.8,Detailed YSI Database Volume 2.xlsx

"1,1-dimethoxyethane",CC(OC)OC,534-15-6,C4H10O2,Acyclic ethers,,,14.2,Detailed YSI Database Volume 2.xlsx

"1,1-dimethylcyclohexane",CC1(CCCCC1)C,590-66-9,C8H16,Cycloalkanes,21,1-s2.0-S0016236121013168-mmc2.xlsx,67.9,Detailed YSI Database Volume 2.xlsx

"1,1-diphenylethylene",C=C(C1=CC=CC=C1)C2=CC=CC=C2,530-48-3,C14H12,Aromatics,,,743.1,Detailed YSI Database Volume 2.xlsx

"1,1-diphenylpropane",CCC(C1=CC=CC=C1)C2=CC=CC=C2,1530-03-6,C15H16,Aromatics,,,805.8,Detailed YSI Database Volume 2.xlsx

"1,1‐diethoxyhexane",CCCCCC(OCC)OCC,3658-93-3,,,,,42.9,Expanded YSI database.csv

"1,1‐diethoxyoctane",CCCCCCCC(OCC)OCC,5660-81-1,,,,,59.6,Expanded YSI database.csv

"1,2,3,4,5-pentamethylbenzene",CC1=CC(=C(C(=C1C)C)C)C,,,,,,481.8,Chen 2024.xlsx

"1,2,3,4-tetrahydronaphthalene",C1CCC2=CC=CC=C2C1,,,,,,336,Chen 2024.xlsx

"1,2,3,4-tetrahydroquinoline",C1CC2=CC=CC=C2NC1,635-46-1,,,,,155.064,Expanded YSI database.csv

"1,2,3,4-tetramethylbenzene",CC1=C(C(=C(C=C1)C)C)C,488-23-3,C10H14,Aromatics,17,1-s2.0-S0016236121013168-mmc2.xlsx,393,Detailed YSI Database Volume 2.xlsx

"1,2,3,5-tetramethylbenzene",CC1=CC(=C(C(=C1)C)C)C,527-53-7,C10H14,Aromatics,,,386.2,Detailed YSI Database Volume 2.xlsx

"1,2,3,6-tetrahydropyridine",C1CNCC=C1,694-05-3,,,,,32.927,Expanded YSI database.csv

"1,2,3-Trimethylcyclohexane",CC1CCCC(C1C)C,1678-97-3,C9H18,Cycloalkanes,29.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,2,3-trimethylbenzene",CC1=C(C(=CC=C1)C)C,526-73-8,C9H12,Aromatics,10.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",315.1,Detailed YSI Database Volume 2.xlsx

"1,2,3-trimethylcyclohexane",CC1CCCC(C1C)C,,,,29.8,Chen 2024.xlsx,,

"1,2,4,5-tetramethylbenzene",CC1=CC(=C(C=C1C)C)C,95-93-2,C10H14,Aromatics,1,1-s2.0-S0016236121013168-mmc2.xlsx,393,Detailed YSI Database Volume 2.xlsx

"1,2,4,5tetramethylbenzene",Cc1cc(C)c(C)cc1C,488-23-3,,,1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,2,4-Trimethylbenzene",CC1=CC(=C(C=C1)C)C,,,,8.9,NSEI.xlsx,,

"1,2,4-Trimethylcyclopentane",CC1CC(C(C1)C)C,2815-58-9,C8H16,Cycloalkanes,19,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,2,4-trimethyl-5hexadecylbenzene",CCCCCCCCCCCCCCCCc1cc(C)c(C)cc1C,,,,42,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,2,4-trimethyl-5hexadecylcyclohexane",CCCCCCCCCCCCCCCCC1CC(C)C(C)CC1C,,,,42,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,2,4-trimethylbenzene",CC1=CC(=C(C=C1)C)C,95-63-6,C9H12,Aromatics,8.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",308.3,Detailed YSI Database Volume 2.xlsx

"1,2,4-trimethylcyclohexane",CC1CCC(C(C1)C)C,2234-75-5,C9H18,Cycloalkanes,24.4,1-s2.0-S0016236121013168-mmc2.xlsx,82.8,Detailed YSI Database Volume 2.xlsx

"1,2,4trimethylcyclohexane",CC1CCC(C)C(C)C1,2234-75-5,,,24.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,2-diethoxyethane",CCOCCOCC,629-14-1,C6H14O2,Acyclic ethers,,,20.4,Detailed YSI Database Volume 2.xlsx

"1,2-diethylbenzene",CCC1=CC=CC=C1CC,135-01-3,C10H14,Aromatics,,,376.3,Detailed YSI Database Volume 2.xlsx

"1,2-dihydronaphthalene",C1CC2=CC=CC=C2C=C1,447-53-0,C10H10,Aromatics,,,466.1,Detailed YSI Database Volume 2.xlsx

"1,2-dimethoxybenzene",COC1=CC=CC=C1OC,91-16-7,C8H10O2,Acyclic ethers,9.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,2-dimethoxyethane",COCCOC,110-71-4,C4H10O2,Acyclic ethers,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",11.8,Detailed YSI Database Volume 2.xlsx

"1,2-dimethoxypropane",CC(COC)OC,7778-85-0,C5H12O2,Acyclic ethers,,,18.6,Detailed YSI Database Volume 2.xlsx

"1,2-dimethylbenzene",CC1=CC=CC=C1C,95-47-6,C8H10,,8.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",204.8,Detailed YSI Database Volume 2.xlsx

"1,2-dimethylcyclohexane",CC1CCCCC1C,583-57-3,C8H16 ,Cycloalkanes,24,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,2-dimethylnaphthalene",CC1=C(C2=CC=CC=C2C=C1)C,573-98-8,C12H12,Aromatics,,,743.1,Detailed YSI Database Volume 2.xlsx

"1,2-diphenylbenzene",C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3,84-15-1,C18H14,Aromatics,,,1338.9,Detailed YSI Database Volume 2.xlsx

"1,2-diphenylethane",C1=CC=C(C=C1)CCC2=CC=CC=C2,103-29-7,C14H14 ,Aromatics,1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",471.4,1-s2.0-S0016236121013168-mmc2.xlsx

"1,2-epoxybutane",CCC1CO1,106-88-7,C4H8O,Other cyclic ethers,,,18.8,Detailed YSI Database Volume 2.xlsx

"1,2-ethanediol",C(CO)O,,,,,,8.2,Chen 2024.xlsx

"1,2-ethanediol (ethylene glycol)",OCCO,107-21-1,C2H6O2,Alcohols,,,8.2,Detailed YSI Database Volume 2.xlsx

"1,2-pentanediol",CCCC(CO)O,5343-92-0,,alcohol,,,23.1,Expanded YSI database.csv

"1,2-propanediol",CC(CO)O,57-55-6,C3H8O2,Alcohols,,,13.7,Detailed YSI Database Volume 2.xlsx

"1,2dimethoxybenzene",COc1ccccc1OC,91-16-7,,,9.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,2dimethylcyclohexane",CC1CCCCC1C,583-57-3,,,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,3,3-Trimethyl-2-oxabicyclo[2,2,2]octane",,,,,18.8,NSEI.xlsx,,

"1,3,5-Trimethylbenzene",CC1=CC(=CC(=C1)C)C,,,,8,NSEI.xlsx,,

"1,3,5-triethylbenzene",CCC1=CC(=CC(=C1)CC)CC,102-25-0,C12H18 ,Aromatics,7.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,3,5-triisopropylbenzene",CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C,717-74-8,C15H24 ,Aromatics,2.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,3,5-triisopropylcyclohexane",CC(C)C1CC(CC(C1)C(C)C)C(C)C,34387-60-5,C15H30,Cycloalkanes,25.3,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,3,5-trimethylbenzene",CC1=CC(=CC(=C1)C)C,108-67-8,C9H12,Aromatics,8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",310.9,Detailed YSI Database Volume 2.xlsx

"1,3,5-trimethylcyclohexane",CC1CC(CC(C1)C)C,1839-63-0,C9H18,Cycloalkanes,30.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,3,5triisopropylbenzene",CC(C)c1cc(cc(c1)C(C)C)C(C)C,717-74-8,,,2.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,3,5triisopropylcyclohexane",CC(C)C1CC(CC(C1)C(C)C)C(C)C,34387-60-5,,,25.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,3,5trimethylcyclohexane",CC1CC(C)CC(C)C1,1839-63-0,,,30.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,3-Dimethylcyclopentane",CC1CCC(C1)C,2453-00-1,C7H14,Cycloalkanes,27,1-s2.0-S0016236121013168-mmc2.xlsx,,

"1,3-cyclohexadiene",C1CC=CC=C1,592-57-4,C6H8,Cycloalkanes,,,98.8,Detailed YSI Database Volume 2.xlsx

"1,3-diethylbenzene",CCC1=CC(=CC=C1)CC,141-93-5,C10H14,Aromatics,5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",320.9,Detailed YSI Database Volume 2.xlsx

"1,3-diisopropylbenzene",CC(C)C1=CC(=CC=C1)C(C)C,99-62-7,C12H18,Aromatics,,,353.3,Detailed YSI Database Volume 2.xlsx

"1,3-dimethylbenzene",CC1=CC(=CC=C1)C,108-38-3,C8H10,aromatic,7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",221.6,Detailed YSI Database Volume 2.xlsx

"1,3-dimethylcyclohexane",CC1CCCC(C1)C,591-21-9,C8H16,Cycloalkanes,30.5,1-s2.0-S0016236121013168-mmc2.xlsx,67.6,Detailed YSI Database Volume 2.xlsx

"1,3-dimethylnaphthalene",CC1=CC2=CC=CC=C2C(=C1)C,575-41-7,C12H12,Aromatics,,,743.1,Detailed YSI Database Volume 2.xlsx

"1,3-dioxolane",C1COCO1,646-06-0,C3H6O2,Other cyclic ethers,,,10.3,Detailed YSI Database Volume 2.xlsx

"1,3-diphenylbenzene",C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3,92-06-8,C18H14,Aromatics,,,1286.6,Detailed YSI Database Volume 2.xlsx

"1,3-diphenylpropane",C1=CC=C(C=C1)CCCC2=CC=CC=C2,1081-75-0,C15H16,Aromatics,,,413.9,Detailed YSI Database Volume 2.xlsx

"1,3dimethylcyclohexane",CC1CCCC(C)C1,591-21-9,,,30.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,4-cineole",CC(C)C12CCC(O1)(CC2)C,470-67-7,,terpenes,,,104.569,Expanded YSI database.csv

"1,4-cyclohexadiene",C1C=CCC=C1,628-41-1,C6H8,Cycloalkanes,,,101.4,Detailed YSI Database Volume 2.xlsx

"1,4-cyclohexanedimethanol divinyl ether",C=COCC1CCC(CC1)COC=C,17351-75-6,C12H20O2,Acyclic ethers,61.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",130.5,Expanded YSI database.csv

"1,4-diethyl-Benzene",CCC1=CC=C(C=C1)CC,,,,,,270.7,Chen 2024.xlsx

"1,4-diethylbenzene",CCC1=CC=C(C=C1)CC,105-05-5,C10H14,Aromatics,,,270.7,Detailed YSI Database Volume 2.xlsx

"1,4-dimethylbenzene",CC1=CC=C(C=C1)C,106-42-3,C8H10,,6.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",211.1,Detailed YSI Database Volume 2.xlsx

"1,4-dimethylcyclohexane",CC1CCC(CC1)C,589-90-2,C8H16,Cycloalkanes,,,67.6,Detailed YSI Database Volume 2.xlsx

"1,4-dimethylcyclooctane",CC1CCCCC(CC1)C,33657-56-6,,terpenes,,,84.741,Expanded YSI database.csv

"1,4-dimethylnaphthalene",CC1=CC=C(C2=CC=CC=C12)C,571-58-4,C12H12,Aromatics,,,711.8,Detailed YSI Database Volume 2.xlsx

"1,5-Diazabicyclo[4.3.0]non-5-ene",C1CC2=NCCCN2C1,3001-72-7,,,,,27.892,Expanded YSI database.csv

"1,5-cyclooctadiene",C1CC=CCCC=C1,111-78-4,C8H12 ,Cycloalkanes,25.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"1,5-dimethylnaphthalene",CC1=C2C=CC=C(C2=CC=C1)C,571-61-9,C12H12,Aromatics,,,779.7,Detailed YSI Database Volume 2.xlsx

"1,5-dimethyltetralin",CC1CCCC2=C(C=CC=C12)C,21564-91-0,C12H16,Aromatics,,,607.3,Detailed YSI Database Volume 2.xlsx

"1,5-pentanediol",C(CCO)CCO,111-29-5,,alcohol,,,18,Expanded YSI database.csv

"1,8-Diazabicyclo[5.4.0]undec-7-ene",C1CCC2=NCCCN2CC1,6674-22-2,,,,,45.913,Expanded YSI database.csv

"1,8-cineole",CC1(C2CCC(O1)(CC2)C)C,470-82-6,,terpenes,,,110.962,Expanded YSI database.csv

"1,9-decadiene",C=CCCCCCCC=C,1647-16-1,C10H18 ,Alkadienes,41,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-Butanol,CCCCO,,,,12,NSEI.xlsx,,

1-Decanol,CCCCCCCCCCO,,,,50.3,Chen 2024.xlsx,,

1-Dodecanol,CCCCCCCCCCCCO,,,,63.6,Chen 2024.xlsx,,

1-Ethyl-3-methylcyclopentane,CCC1CCC(C1)C,3726-47-4,C8H16 ,Cycloalkanes,21.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Heptyne,CCCCCC#C,628-71-7,C7H12,Alkynes,22,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Hexanol,CCCCCCO,,,,23.3,NSEI.xlsx,,

1-Hexene,CCCCC=C,,,,25.8,NSEI.xlsx,,

"1-Methyl-1,4-cyclohexadiene",CC1=CCC=CC1,,,,,,175.6,Chen 2024.xlsx

1-Methyl-2-propylcyclohexane,CCCC1CCCCC1C,4291-79-6,C10H20,Cycloalkanes,58,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Methyl-4-(1-methylethenyl)-cyclohexene,,,,,18.9,NSEI.xlsx,,

1-Methyl-4-propylbenzene,CCCC1=CC=C(C=C1)C,1074-55-1,C10H14 ,Aromatics,2,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Nonene,CCCCCCCC=C,,,,51,NSEI.xlsx,,

1-Octadecanol,CCCCCCCCCCCCCCCCCCO,112-92-5,C18H36O ,Alcohols,81,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Octadecene,CCCCCCCCCCCCCCCCC=C,112-88-9,C18H36,Alkenes,90,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Octanol,CCCCCCCCO,,,,39.1,NSEI.xlsx,,

1-Pentene,CCCC=C,109-67-1,C5H10,Alkenes,20,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Phenyl-1-Propyne,CC#CC1=CC=CC=C1,,,,,,427.5,Chen 2024.xlsx

1-Phenyl-1-butyne,CCC#CC1=CC=CC=C1,622-76-4,C10H10,Aromatics,,,480.8,1-s2.0-S0016236121013168-mmc2.xlsx

1-Phenyl-2-methylpropane,CC(C)CC1=CC=CC=C1,,,,,,257.6,Chen 2024.xlsx

1-Phenylpropene,CC=CC1=CC=CC=C1,,,,,,352.2,Chen 2024.xlsx

1-Tetradecene,CCCCCCCCCCCCC=C,1120-36-1,C14H28,Alkenes,82.7,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-Undecene,CCCCCCCCCC=C,821-95-4,C11H22,Alkenes,65,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-acetyl indole,CC(=O)N1C=CC2=CC=CC=C21,576-15-8,,,,,187.078,Expanded YSI database.csv

1-butanol,CCCCO,71-36-3,C4H10O,Alcohols,12,1-s2.0-S0016236121013168-mmc2.xlsx,22,Detailed YSI Database Volume 2.xlsx

1-butoxy-2-propanol,CCCCOCC(C)O,5131-66-8,C7H16O2,Polyfunctionals,36.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",31.7,Detailed YSI Database Volume 2.xlsx

1-butyladamantane,CCCCC12CC3CC(C1)CC(C3)C2,14449-41-3,C14H24 ,Cycloalkanes,49.1,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-butylnaphthalene,CCCCC1=CC=CC2=CC=CC=C21,1634-09-9,,,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-cyclohexen-1-ylbenzene,C1CCC(=CC1)C2=CC=CC=C2,771-98-2,C12H14,Aromatics,,,445.2,Detailed YSI Database Volume 2.xlsx

1-decanol,CCCCCCCCCCO,112-30-1,C10H22O ,Alcohols,50.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-decene,CCCCCCCCC=C,872-05-9,C10H20,Alkenes,49.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",74.8,Detailed YSI Database Volume 2.xlsx

1-dodecanol,CCCCCCCCCCCCO,112-53-8,C12H26O ,Alcohols,63.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-dodecene,CCCCCCCCCCC=C,112-41-4,C12H24,Alkenes,56.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",90.3,Detailed YSI Database Volume 2.xlsx

"1-ethenyl-2,5-dimethylbenzene",C=Cc1cc(C)ccc1C,2039-89-6,C10H12,Aromatics,,,469.3,Detailed YSI Database Volume 2.xlsx

1-ethenyl-2-methylbenzene,CC1=CC=CC=C1C=C,611-15-4,C9H10,Aromatics,,,408.1,Detailed YSI Database Volume 2.xlsx

1-ethenyl-3-methylbenzene,CC1=CC(=CC=C1)C=C,100-80-1,C9H10,Aromatics,,,322.4,Detailed YSI Database Volume 2.xlsx

1-ethenyl-4-methylbenzene,CC1=CC=C(C=C1)C=C,622-97-9,C9H10,Aromatics,,,318.8,Detailed YSI Database Volume 2.xlsx

1-ethyl-2-methylbenzene,CCC1=CC=CC=C1C,611-14-3,C9H12,Aromatics,,,267,Detailed YSI Database Volume 2.xlsx

1-ethyl-3-methylBenzene,CCC1=CC=CC(=C1)C,,,,,,278,Chen 2024.xlsx

1-ethyl-3-methylbenzene,CCC1=CC=CC(=C1)C,620-14-4,C9H12,Aromatics,,,278,Detailed YSI Database Volume 2.xlsx

1-ethyl-4-methylBenzene,CCC1=CC=C(C=C1)C,,,,,,257.1,Chen 2024.xlsx

1-ethyl-4-methylbenzene,CCC1=CC=C(C=C1)C,622-96-8,C9H12,Aromatics,,,257.1,Detailed YSI Database Volume 2.xlsx

1-ethylnaphthalene,CCC1=CC=CC2=CC=CC=C21,1127-76-0,C12H12,Aromatics,,,732.7,Detailed YSI Database Volume 2.xlsx

"1-ethynyl-2,5-dimethylbenzene",C#Cc1cc(C)ccc1C,74331-70-7,C10H10,Aromatics,,,512.7,Expanded YSI database.csv

1-ethynyl-2-methylbenzene,CC1=CC=CC=C1C#C,766-47-2,C9H8,Aromatics,,,485,Detailed YSI Database Volume 2.xlsx

1-ethynyl-3-methylbenzene,CC1=CC(=CC=C1)C#C,766-82-5,C9H8,Aromatics,,,384.6,Detailed YSI Database Volume 2.xlsx

1-ethynyl-4-ethylbenzene,C#Cc1ccc(CC)cc1,40307-11-7,C10H10,Aromatics,,,442.6,Detailed YSI Database Volume 2.xlsx

1-ethynyl-4-methylbenzene,CC1=CC=C(C=C1)C#C,766-97-2,C9H8,Aromatics,,,374.7,Detailed YSI Database Volume 2.xlsx

1-heptanol,CCCCCCCO,111-70-6,C7H16O,Alcohols,29,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",34.7,Detailed YSI Database Volume 2.xlsx

1-heptene,CCCCCC=C,592-76-7,C7H14,Alkenes,32,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",48.4,Detailed YSI Database Volume 2.xlsx

1-heptyne,CCCCCC#C,628-71-7,,,22,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-hexadecanol,CCCCCCCCCCCCCCCCO,36653-82-4,C16H34O ,Alcohols,68,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-hexadecene,CCCCCCCCCCCCCCC=C,629-73-2,C16H32 ,Alkenes,75.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-hexanol,CCCCCCO,111-27-3,C6H14O,Alcohols,23.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",30,Detailed YSI Database Volume 2.xlsx

1-hexene,CCCCC=C,592-41-6,C6H12,Alkenes,27.35,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",42.4,Detailed YSI Database Volume 2.xlsx

1-isopropyl-4-methylbenzene,CC1=CC=C(C=C1)C(C)C,99-87-6,C10H14,aromatic,,,330.3,Detailed YSI Database Volume 2.xlsx

1-methoxy-2 propanol,CC(COC)O,107-98-2,,,16.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-methoxy-2-butanol,CCC(COC)O,53778-73-7,C5H12O2,Polyfunctionals,,,19.8,Detailed YSI Database Volume 2.xlsx

1-methoxy-2-propanol,CC(COC)O,107-98-2,C4H10O2,Polyfunctionals,16.3,1-s2.0-S0016236121013168-mmc2.xlsx,16.4,Detailed YSI Database Volume 2.xlsx

1-methoxy-4-methyl-benzene,CC1=CC=C(C=C1)OC,,,,7.4,NSEI.xlsx,,

1-methoxyhexane,CCCCCCOC,03/07/4747,C7H16O,Acyclic ethers,99.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

1-methyl indole,CN1C=CC2=CC=CC=C21,603-76-9,,,,,220.118,Expanded YSI database.csv

"1-methyl-1,4-cyclohexadiene",CC1=CCC=CC1,4313-57-9,C7H10,Cycloalkanes,,,175.6,Detailed YSI Database Volume 2.xlsx

1-methyl-1-cyclohexene,CC1=CCCCC1,591-49-1,C7H12,Cyclic alkenes,,,61.67889067,Detailed YSI Database Volume 2.xlsx

1-methyl-1-cyclopentene,CC1=CCCC1,693-89-0,C6H10,,,,97.7,Detailed YSI Database Volume 2.xlsx

1-methyl-3dodecylcyclohexane,CCCCCCCCCCCCC1CCCC(C)C1,5452-29-9,,,70,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-methyl-4-propylbenzene,CCCC1=CC=C(C=C1)C,,,,2,Chen 2024.xlsx,,

1-methyl-4-tert-butylbenzene,CC1=CC=C(C=C1)C(C)(C)C,98-51-1,C11H16,,,,410.8,Detailed YSI Database Volume 2.xlsx

1-methyl-4isopropylbenzene,CC(C)c1ccc(C)cc1,99-87-8,,,4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-methylbenzylamine,CC(N)c1ccccc1,618-36-0,,,,,143.88,Expanded YSI database.csv

1-methylcyclopentene,CC1=CCCC1,693-89-0,C6H10,Cyclic alkenes,,,96.5,Detailed YSI Database Volume 2.xlsx

1-methylfluorene,CC1=C2CC3=CC=CC=C3C2=CC=C1,1730-37-6,C14H12,Aromatics,,,1014.9,Detailed YSI Database Volume 2.xlsx

1-methylnaphthalene,CC1=CC=CC2=CC=CC=C12,90-12-0,C11H10,Aromatics,,,649.1,Detailed YSI Database Volume 2.xlsx

1-methylpiperidine,CN1CCCCC1,626-67-5,,cyclic amine,,,27.9,Expanded YSI database.csv

1-nonanol,CCCCCCCCCO,143-08-8,C9H20O,Alcohols,46.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-nonene,CCCCCCCC=C,124-11-8,C9H18,Alkenes,51,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",64.4,Detailed YSI Database Volume 2.xlsx

1-octadecanol,CCCCCCCCCCCCCCCCCCO,112-92-5,,,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-octadecene,CCCCCCCCCCCCCCCCC=C,112-88-9,,,90,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-octanol,CCCCCCCCO,111-87-5,C8H18O,Alcohols,33.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",41.1,Detailed YSI Database Volume 2.xlsx

1-octene,CCCCCCC=C,111-66-0,C8H16,Alkenes,40,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",56,Detailed YSI Database Volume 2.xlsx

1-octyne,CCCCCCC#C,629-05-0,C8H14,Alkynes,,,74.1,Detailed YSI Database Volume 2.xlsx

1-pentanol,CCCCCO,71-41-0,C5H12O,Alcohols,19.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",25.4,Detailed YSI Database Volume 2.xlsx

1-pentoxypentane,CCCCCOCCCCC,,,,,,49.8,Expanded YSI database.csv

1-pentyne,CCCC#C,627-19-0,C5H8,Alkynes,,,47.3,Detailed YSI Database Volume 2.xlsx

1-phenyl-1-cyclohexene,C1CCC(=CC1)C2=CC=CC=C2,771-98-2,C12H14,cyclic alkenes,,,467.9676741,Detailed YSI Database Volume 2.xlsx

1-phenylethanol,CC(C1=CC=CC=C1)O,98-85-1,,,,,142,Expanded YSI database.csv

1-phenylethanone,CC(=O)C1=CC=CC=C1,98-86-2,,,,,130.8,Expanded YSI database.csv

1-phenylnaphthalene,C1=CC=C(C=C1)C2=CC=CC3=CC=CC=C32,605-02-7,C16H12,Aromatics,,,1103.7,Detailed YSI Database Volume 2.xlsx

1-propanol,CCCO,71-23-8,C3H8O,Alcohols,12,1-s2.0-S0016236121013168-mmc2.xlsx,16.2,Detailed YSI Database Volume 2.xlsx

1-propoxy-2-propanol,CCCOCC(C)O,1569-01-3,C6H14O2,Polyfunctionals,,,25.8,Detailed YSI Database Volume 2.xlsx

1-tert-butoxy-2-propanol,CC(COC(C)(C)C)O,57018-52-7,C7H16O2,Polyfunctionals,,,44,Detailed YSI Database Volume 2.xlsx

1-tert-butyl-1-cyclohexene,CC(C)(C)C1=CCCCC1,3419-66-7,C10H18,Cyclic alkenes,,,160.7628231,Detailed YSI Database Volume 2.xlsx

1-tetradecanol,CCCCCCCCCCCCCCO,112-72-1,C14H30O ,Alcohols,80.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-tetradecene,CCCCCCCCCCCCC=C,1120-36-1,,,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-undecanol,CCCCCCCCCCCO,112-42-5,C11H24O ,Alcohols,53.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

1-undecene,CCCCCCCCCC=C,821-95-4,,,65.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"10,13-dimethyl-11doeicosene",CCCCCCCCCC(C)C=CC(C)CCCCCCCCC,,,,56,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"10,13-dimethyldocosane",CCCCCCCCCC(C)CCC(C)CCCCCCCCC,0,C24H50,iso-Alkanes,56,1-s2.0-S0016236121013168-mmc2.xlsx,,

"10,13dimethyldocosane",CCCCCCCCCC(C)CCC(C)CCCCCCCCC,,,,56,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2, 2- dimethyl-1, 3- dioxolane- 4- methanol_x000B_",,,,,8.7,NSEI.xlsx,,

"2, 4, 6, 8, 10, 12- Hexaoxatridecane",,,,,93,NSEI.xlsx,,

"2, 4- dimethylhexane",,,,,38.36,NSEI.xlsx,,

"2, 6, 10, 10- tetramethyl-Bicyclo[7.2.0] undecane",,,,,27,NSEI.xlsx,,

"2, 6, 10- trimethyl-dodecane",,,,,58.6,NSEI.xlsx,,

"2, 6, 6- trimethyl- , (1R, 5R) -bicyclo[3.1.1] hept- 2- ene",,,,,23.2,NSEI.xlsx,,

"2, 6- dimethyl-4- heptanone",,,,,14,NSEI.xlsx,,

"2,2,3-Trimethylpentane",CCC(C)C(C)(C)C,564-02-3,C8H18,iso-Alkanes,14,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,2,3-trimethylbutane",CC(C)C(C)(C)C,464-06-2,C7H16,iso-Alkanes,12.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",55.3,Detailed YSI Database Volume 2.xlsx

"2,2,4,4,6,8,8-heptamethylnonane",CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,09/04/4390,C16H34 ,iso-Alkanes,14.2,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,2,4,4,6,8,8heptamethylnonane",CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,09/04/4390,,,14.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2,4,4-tetramethyl-3-pentanone",CC(C)(C)C(=O)C(C)(C)C,815-24-7,C9H18O,Ketones,,,65.8,Detailed YSI Database Volume 2.xlsx

"2,2,4,4-tetramethyl-3-pentanone imine",CC(C)(C)C(=N)C(C)(C)C,29097-52-7,,,,,62.299,Expanded YSI database.csv

"2,2,4,5,6-Pentamethylheptane",CC(C)C(C)C(C)CC(C)(C)C,62199-64-8,C12H26,iso-Alkanes,9,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,2,4,6,6-pentamethylheptane",CC(CC(C)(C)C)CC(C)(C)C,13475-82-6,C12H26,iso-Alkanes,9,1-s2.0-S0016236121013168-mmc2.xlsx,99.3,Detailed YSI Database Volume 2.xlsx

"2,2,4,6,6pentamethylheptane",CC(CC(C)(C)C)CC(C)(C)C,13475-82-6,,,9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2,4-trimethyl-1,3-dioxolane",CC1COC(O1)(C)C,1193-11-9,,,,,25.6,Expanded YSI database.csv

"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,540-84-1,C8H18,iso-Alkanes,21,1-s2.0-S0016236121013168-mmc2.xlsx,61.7,Detailed YSI Database Volume 2.xlsx

"2,2,4trimethylpentane",CC(C)CC(C)(C)C,540-84-1,,,17.83333333,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2,5-Trimethylhexane",CC(C)CCC(C)(C)C,,,,24,Chen 2024.xlsx,,

"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,3522-94-9,C9H20 ,iso-Alkanes,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2,6,6,8,8-hexamethyl4-methylene-nonane",CC(C)(C)CC(=C)CC(C)(C)CC(C)(C)C,15220-85-6,,,5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2-Dimethylbutanoic?Acid",,,,,,,30,Chen 2024.xlsx

"2,2-Dimethylheptane",CCCCCC(C)(C)C,1071-26-7,C9H20 ,iso-Alkanes,37.2,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,2-Dimethyloctane",CCCCCCC(C)(C)C,,,,59,Chen 2024.xlsx,,

"2,2-dimethoxypropane",CC(C)(OC)OC,77-76-9,C5H12O2,Acyclic ethers,31.3,1-s2.0-S0016236121013168-mmc2.xlsx,16.4,Detailed YSI Database Volume 2.xlsx

"2,2-dimethyl-1,3-dioxolane",CC1(OCCO1)C,2916-31-6,,,,,17.4,Expanded YSI database.csv

"2,2-dimethyl-3-pentanol",CCC(C(C)(C)C)O,3970-62-5,C7H16O,Alcohols,,,46,Detailed YSI Database Volume 2.xlsx

"2,2-dimethylbutane",CCC(C)(C)C,75-83-2,C6H14,iso-Alkanes,24.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",43.4,Detailed YSI Database Volume 2.xlsx

"2,2-dimethylbutyric acid",CCC(C)(C)C(=O)O,595-37-9,C6H12O2,Carboxylic acids,,,30,Detailed YSI Database Volume 2.xlsx

"2,2-dimethylheptane",CCCCCC(C)(C)C,,,,37.2,Chen 2024.xlsx,,

"2,2-dimethylhexane",CCCCC(C)(C)C,590-73-8,C8H18,iso-Alkanes,40,1-s2.0-S0016236121013168-mmc2.xlsx,52.8,Detailed YSI Database Volume 2.xlsx

"2,2-dimethyloctane",CCCCCCC(C)(C)C,15869-87-1,C10H22 ,iso-Alkanes,59,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2-dimethylpentan-3-ol",CCC(C(C)(C)C)O,,,,,,46,Chen 2024.xlsx

"2,2-dimethylpentane",CCCC(C)(C)C,590-35-2,C7H16,iso-Alkanes,30,1-s2.0-S0016236121013168-mmc2.xlsx,47.4,Detailed YSI Database Volume 2.xlsx

"2,2-dimethylpropanal",CC(C)(C)C=O,630-19-3,C5H10O,Aldehydes,,,30.6,Detailed YSI Database Volume 2.xlsx

"2,2-diphenylpropane",CC(C)(C1=CC=CC=C1)C2=CC=CC=C2,778-22-3,C15H16,Aromatics,,,727.5,Detailed YSI Database Volume 2.xlsx

"2,2dimethoxypropane",CC(C)(OC)OC,77-76-9,,,31.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,2Í-dimethylbiphenyl",Cc1ccccc1-c1ccccc1C,605-39-0,C14H14,Aromatics,,,983.5,Expanded YSI database.csv

"2,2’-dimethylbiphenyl",Cc1ccccc1-c1ccccc1C,605-39-0,C14H14,,,,983.5,Detailed YSI Database Volume 2.xlsx

"2,3,3-Trimethylpentane",CCC(C)(C)C(C)C,560-21-4,C8H18,iso-Alkanes,17,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,3,3-trimethyl-1-butene",CC(=C)C(C)(C)C,594-56-9,C7H14,Alkenes,,,72.8,Detailed YSI Database Volume 2.xlsx

"2,3,3-trimethylpentane",CCC(C)(C)C(C)C,,,,17,Chen 2024.xlsx,,

"2,3,4-trimethyl-2-pentene",CC(C)C(=C(C)C)C,565-77-5,C8H16,Alkenes,,,87,Detailed YSI Database Volume 2.xlsx

"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,565-75-3,C8H18,iso-Alkanes,14,1-s2.0-S0016236121013168-mmc2.xlsx,60.9,Detailed YSI Database Volume 2.xlsx

"2,3-Dimethylhexane",CCCC(C)C(C)C,584-94-1,C8H18,iso-Alkanes,31.1,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,3-dihydrofuran",C1COC=C1,1191-99-7,C4H6O ,Furans,20,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",24.942,Expanded YSI database.csv

"2,3-dimethoxyphenol",COC1=CC=CC(=C1OC)O,5150-42-5,,phenol,,,61.3,Expanded YSI database.csv

"2,3-dimethyl-1-butene",CC(C)C(=C)C,563-78-0,C6H12,Alkenes,,,53.4,Detailed YSI Database Volume 2.xlsx

"2,3-dimethyl-2-butanol",CC(C)C(C)(C)O,594-60-5,C6H14O,Alcohols,,,40.6,Detailed YSI Database Volume 2.xlsx

"2,3-dimethyl-2-butene",CC(=C(C)C)C,563-79-1,C6H12,Alkenes,,,62.4,Detailed YSI Database Volume 2.xlsx

"2,3-dimethylbutane",CC(C)C(C)C,79-29-8,C6H14,iso-Alkanes,,,44,Detailed YSI Database Volume 2.xlsx

"2,3-dimethylfuran",CC1=C(OC=C1)C,14920-89-9,,,,,54.6,Expanded YSI database.csv

"2,3-dimethylheptane",CCCCC(C)C(C)C,3074-71-3,C9H20,iso-Alkanes,,,60.2,Detailed YSI Database Volume 2.xlsx

"2,3-dimethylnaphthalene",CC1=CC2=CC=CC=C2C=C1C,581-40-8,C12H12,Aromatics,,,748.4,Detailed YSI Database Volume 2.xlsx

"2,3-dimethylpentane",CCC(C)C(C)C,565-59-3,C7H16,iso-Alkanes,21.85,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",49.4,Detailed YSI Database Volume 2.xlsx

"2,4,4-Trimethyl-1-pentene",CC(=C)CC(C)(C)C,,,,8.8,NSEI.xlsx,,

"2,4,4-trimethyl-1-pentanol",CC(CC(C)(C)C)CO,16325-63-6,C8H18O,Alcohols,,,59,Detailed YSI Database Volume 2.xlsx

"2,4,4-trimethyl-1-pentene",CC(=C)CC(C)(C)C,107-39-1,C8H16,Alkenes,8.5,1-s2.0-S0016236121013168-mmc2.xlsx,68.5,Detailed YSI Database Volume 2.xlsx

"2,4,4-trimethyl-1pentene",CC(=C)CC(C)(C)C,107-39-1,,,8.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,4,4-trimethyl-2-pentene",CC(=CC(C)(C)C)C,107-40-4,C8H16,Alkenes,,,89.3,Detailed YSI Database Volume 2.xlsx

"2,4,6,8,10,12,14-Heptaoxapentadecane",COCOCOCOCOCOCOC,,,,104,Chen 2024.xlsx,,

"2,4,6,8,10,12-Hexaoxatridecane",COCOCOCOCOCOC,,,,100,Chen 2024.xlsx,,

"2,4,6,8,10-Pentaoxaundecane",COCOCOCOCOC,,,,90,Chen 2024.xlsx,,

"2,4,6,8-Tetraoxanonane",COCOCOCOC,,,,70,NSEI.xlsx,,

"2,4,6,8-tetraoxanonane",COCOCOCOC,13353-03-2,,polyoxymethylene ethers,,,0.5,Expanded YSI database.csv

"2,4,6-Trioxaheptane",COCOCOC,,,,63,Chen 2024.xlsx,,

"2,4,7,9-Tetraoxadecane",COCOCCOCOC,5732-48-9,C6H14O4,Acyclic ethers,64.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,4,7,9-tetra-oxadecane",COCOCCOCOC,5732-48-9,,,58,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,4-Dimethyl-3-pentanone",CC(C)C(=O)C(C)C,,,,15.8,Chen 2024.xlsx,42.6,Chen 2024.xlsx

"2,4-dimethyl-2-heptene",CCCC(C)C=C(C)C,860116-58-1,,,27,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,4-dimethyl-3-pentanol",CC(C)C(C(C)C)O,600-36-2,C7H16O,Alcohols,,,41.9,Detailed YSI Database Volume 2.xlsx

"2,4-dimethyl-3-pentanone",CC(C)C(=O)C(C)C,565-80-0,C7H14O,Ketones,15.8,1-s2.0-S0016236121013168-mmc2.xlsx,42.6,Detailed YSI Database Volume 2.xlsx

"2,4-dimethyl-3pentanone",CC(C)C(=O)C(C)C,565-80-0,,,14.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,4-dimethylhexane",CCC(C)CC(C)C,589-43-5,C8H18,iso-Alkanes,29,1-s2.0-S0016236121013168-mmc2.xlsx,56.1,Detailed YSI Database Volume 2.xlsx

"2,4-dimethylpentane",CC(C)CC(C)C,108-08-7,C7H16,iso-Alkanes,28.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",49.6,Detailed YSI Database Volume 2.xlsx

"2,4-dimethylphenol",CC1=CC(=C(C=C1)O)C,105-67-9,,,,,144,Expanded YSI database.csv

"2,5 dimethyl furan",Cc1oc(C)cc1,625-86-5,,,10.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,5-DIMETHYL-2,4-HEXADIENE",CC(=CC=C(C)C)C,764-13-6,C8H14,Alkadienes,19.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,5-Dimethylfuran",CC1=CC=C(O1)C,,,,10.9,NSEI.xlsx,,

"2,5-dihydrofuran",C1C=CCO1,1708-29-8,C4H6O ,Furans,15.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",25.115,Expanded YSI database.csv

"2,5-dimethyl-2,4hexadiene",CC(C)=CC=C(C)C,764-13-6,,,19.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,5-dimethylfuran",CC1=CC=C(O1)C,625-86-5,C6H8O,Furans,10.9,1-s2.0-S0016236121013168-mmc2.xlsx,54.75869963,Detailed YSI Database Volume 2.xlsx

"2,5-dimethylhexane",CC(C)CCC(C)C,592-13-2,C8H18,iso-Alkanes,42.4,1-s2.0-S0016236121013168-mmc2.xlsx,56.1,Detailed YSI Database Volume 2.xlsx

"2,5-dimethyloxolane",CC1CCC(O1)C,1003-38-9,,,,,43.4,Expanded YSI database.csv

"2,5-dimethylundecane",CCCCCCC(C)CCC(C)C,17301-22-3,C13H28 ,iso-Alkanes,58,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,6,10-Trimethyltridecane",CCCC(C)CCCC(C)CCCC(C)C,3891-99-4,C16H34,iso-Alkanes,60.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,6,10-trimethyldodecane",CCC(C)CCCC(C)CCCC(C)C,3891-98-3,C15H32 ,iso-Alkanes,58,1-s2.0-S0016236121013168-mmc2.xlsx,109.8,Expanded YSI database.csv

"2,6,7-Trimethyl-2,6-tridecadiene",CCCCCCC(=C(C)CCC=C(C)C)C,0,C16H30,Alkadienes,24,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,6,7-trimethyl-2,6tridecadiene",CCCCCCC(C)=C(C)CCC=C(C)C,,,,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,6- Dimethyloctane",,,,,51,NSEI.xlsx,,

"2,6-Dimethyl-1-heptene",CC(C)CCCC(=C)C,3074-78-0,C9H18,Alkenes,51,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2,6-Dimethyl-4-heptanone",CC(C)CC(=O)CC(C)C,,,,,,55.8,Chen 2024.xlsx

"2,6-dimethoxy-phenol",COC1=C(C(=CC=C1)OC)O,,,,26,NSEI.xlsx,,

"2,6-dimethoxyphenol",COC1=C(C(=CC=C1)OC)O,91-10-1,C8H10O3 ,Polyfunctionals,26,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",63.3,Expanded YSI database.csv

"2,6-dimethyl-4-heptanone",CC(C)CC(=O)CC(C)C,108-83-8,C9H18O,Ketones,,,55.8,Detailed YSI Database Volume 2.xlsx

"2,6-dimethylheptene",CC(C)CCCC(C)=C,1072-05-5,,,51,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,6-dimethylnaphthalene",CC1=CC2=C(C=C1)C=C(C=C2)C,581-42-0,C12H12,Aromatics,,,774.5,Detailed YSI Database Volume 2.xlsx

"2,6-dimethyloctane",CCC(C)CCCC(C)C,2051-30-1,C10H22 ,iso-Alkanes,51.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,7-dimethyl-4,5diethyloctane",CCC(CC(C)C)C(CC)CC(C)C,,,,39,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2,9-dimethyl-5,6diisopentyldecane",CC(C)CCC(CCC(C)C)C(CCC(C)C)CCC(C)C,,,,48,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2- Furancarboxaldehyde,,,,,13.9,NSEI.xlsx,,

2- Furanmethanol,,,,,11,NSEI.xlsx,,

2- methoxy- 4- (2- propen- 1- yl) -phenol,,,,,20.85,NSEI.xlsx,,

"2- methyl-1, 3- butadiene",,,,,13,NSEI.xlsx,,

2- methylhexane,,,,,43.5,NSEI.xlsx,,

"2-(1,1-dimethylethyl)naphthalene",CC(C)(C)C1=CC2=CC=CC=C2C=C1,2876-35-9,,,3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-(2-(2-methoxypropoxy)propoxy)-1-propanol,,,,,81.3,Chen 2024.xlsx,,

2-(2-Ethoxyethoxy)ethanol_x000B_,,,,,54.6,NSEI.xlsx,,

2-(2-ethoxyethoxy)ethanol,CCOCCOCCO,111-90-0,,,,,15.1,Expanded YSI database.csv

2-(2-methoxyethoxy)-ethanol,COCCOCCO,111-77-3,C5H12O3,other multi-oxygen compounds,,,15,Detailed YSI Database Volume 2.xlsx

2-(Vinyloxy)Ethanol,C=COCCO,,,,14,Chen 2024.xlsx,,

2-Butenoic acid,CC=CC(=O)O,,,,,,30.3,Chen 2024.xlsx

2-Butyltetrahydrofuran,CCCCC1CCCO1,1004-29-1,C8H16O ,Other cyclic ethers,45.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-ETHYL BUTYRIC ACID,,88-09-5,C6H12O2,Carboxylic acids,,,25.9,1-s2.0-S0016236121013168-mmc2.xlsx

2-Ethoxyethyl acetate,CCOCCOC(=O)C,111-15-9,C6H12O3,Polyfunctionals,40,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Ethyladamantane,CCC1C2CC3CC(C2)CC1C3,14451-87-7,C12H20,Cycloalkanes,42.7,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Ethylbutanal,CCC(CC)C=O,,,,,,29,Chen 2024.xlsx

2-Ethylbutanoic?Acid,,,,,,,25.9,Chen 2024.xlsx

2-Heptanol,CCCCCC(C)O,,,,24.65,NSEI.xlsx,,

2-Heptanone,CCCCCC(=O)C,,,,30,NSEI.xlsx,32.4,Chen 2024.xlsx

2-Heptene,CCCCC=CC,,,,,,50.8,Chen 2024.xlsx

2-Methoxyethanol,COCCO,,,,15.5,Chen 2024.xlsx,,

2-Methoxyethyl ether,COCCOCCOC,111-96-6,C6H14O3,Acyclic ethers,170,1-s2.0-S0016236121013168-mmc2.xlsx,16.1,1-s2.0-S0016236121013168-mmc2.xlsx

"2-Methyl-1,5-hexadiene",CC(=C)CCC=C,,,,,,67.7,Chen 2024.xlsx

2-Methyl-1-butanol,CCC(C)CO,,,,,,32.3,Chen 2024.xlsx

2-Methyl-1-butene,CCC(=C)C,563-46-2,C5H10,Alkenes,20,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Methyl-1-hexene,CCCCC(=C)C,06/02/6094,C7H14,Alkenes,,,49.1,1-s2.0-S0016236121013168-mmc2.xlsx

2-Methyl-1-propanol,CC(C)CO,,,,8.5,Chen 2024.xlsx,26.2,Chen 2024.xlsx

2-Methyl-2-hexanol,CCCCC(C)(C)O,,,,,,41.8,Chen 2024.xlsx

2-Methyl-2-phenylpentadecane,,29138-94-1,C22H38,Aromatics,39,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Methyl-2-propanol,CC(C)(C)O,75-65-0,C4H10O,Alcohols,5.6,1-s2.0-S0016236121013168-mmc2.xlsx,27.5,1-s2.0-S0016236121013168-mmc2.xlsx

2-Methyl-3-ethylpentane,CCC(CC)C(C)C,609-26-7,C8H18,iso-Alkanes,12,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Methylbutan-2-ol,CCC(C)(C)O,,,,12.1,NSEI.xlsx,,

2-Methylbutyraldehyde,CCC(C)C=O,,,,,,22.7,Chen 2024.xlsx

2-Methyloctane,CCCCCCC(C)C,3221-61-2,C9H20,iso-Alkanes,48.7,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Methylpentanal,CCCC(C)C=O,,,,,,27.6,Chen 2024.xlsx

2-Methylpropionic Acid,CC(C)C(=O)O,79-31-2,C4H8O2,Carboxylic acids,,,18.8,1-s2.0-S0016236121013168-mmc2.xlsx

2-Methyltetrahydrofuran,CC1CCCO1,,,,22,NSEI.xlsx,,

2-Nonanol,CCCCCCCC(C)O,,,,39.6,NSEI.xlsx,,

2-Nonanone,CCCCCCCC(=O)C,,,,,,45.1,Chen 2024.xlsx

2-Octanone,CCCCCCC(=O)C,,,,,,37.9,Chen 2024.xlsx

2-Octylnaphthalene,CCCCCCCCC1=CC2=CC=CC=C2C=C1,2876-44-0,C18H24,Aromatics,18,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Phenyl-2-undecene,,0,C17H26,Aromatics,23,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Phenyloctane,CCCCCCC(C)C1=CC=CC=C1,777-22-0,C14H22,Aromatics,33,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Phenyltetradecane,CCCCCCCCCCCCC(C)C1=CC=CC=C1,4534-59-2,C20H34,Aromatics,49,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Phenylundecane,CCCCCCCCCC(C)C1=CC=CC=C1,4536-88-3,C17H28,Aromatics,51,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-Propenoic acid,C=CC(=O)O,,,,,,37.1,Chen 2024.xlsx

2-Propenylbenzene,C=CCC1=CC=CC=C1,,,,,,310.9,Chen 2024.xlsx

2-[2-(2-methoxypropoxy)propoxy]propan-1-ol,CC(CO)OCC(C)OCC(C)OC,,,,,,40.6,Expanded YSI database.csv

2-butanol,CCC(C)O,78-92-2,C4H10O,Alcohols,8.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",24.8,Detailed YSI Database Volume 2.xlsx

2-butanone,CCC(=O)C,78-93-3,C4H8O,Ketones,,,17.2,Detailed YSI Database Volume 2.xlsx

2-butoxyethanol,CCCCOCCO,111-76-2,C6H14O2,Polyfunctionals,38,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",25.3,Detailed YSI Database Volume 2.xlsx

2-butyl furan,CCCCC1=CC=CO1,4466-24-4,,,13.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-butyl oleate,CCCCCCCC\C=C/CCCCCCCC(=O)OC(C)CC,,,,72,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-butyl palmitate,CCCCCCCCCCCCCCCC(=O)OC(C)CC,32153-86-9,,,85,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-butyl stearate,CCCCCCCCCCCCCCCCCC(=O)OC(C)CC,123-95-5,,,98,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-butyl tetrahydrofuran,CCCCC1CCCO1,1004-29-1,,,45.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-butylfuran,CCCCC1=CC=CO1,4466-24-4,C8H12O ,Furans,13.1,1-s2.0-S0016236121013168-mmc2.xlsx,58.6,Expanded YSI database.csv

2-butylhexanal,CCCCC(CCCC)C=O,18459-51-3,C10H20O,Aldehydes,,,48.2,Detailed YSI Database Volume 2.xlsx

2-butyltetrahydrofuran,CCCCC1CCCO1,1004-29-1,C8H16O ,Furans,45.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

2-cyclohexyltetradecane,CCCCCCCCCCCCC(C)C1CCCCC1,,,,57,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-decanone,CCCCCCCCC(=O)C,693-54-9,C10H20O,Ketones,,,51.9,Detailed YSI Database Volume 2.xlsx

2-ethoxyethanol,CCOCCO,110-80-5,C4H10O2,Polyfunctionals,,,15.7,Detailed YSI Database Volume 2.xlsx

2-ethoxyethyl acetate,CCOCCOC(=O)C,111-15-9,,,40,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethoxyethyl ether,CCOCCOCCOCC,112-36-7,,,151,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethoxymethylfuran,CCOCC1=CC=CO1,6270-56-0,,furan,,,43.9,Expanded YSI database.csv

2-ethyl furan,CCC1=CC=CO1,3208-16-0,,,10.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethyl hexyl nitrate,CCCCC(CC)CO[N+](=O)[O-],27247-96-7,,,,,39.156,Expanded YSI database.csv

2-ethyl tetrahydrofuran,CCC1CCCO1,1003-30-1,,,28.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethyl-1-butanol,CCC(CC)CO,97-95-0,C6H14O,Alcohols,,,41.7,Detailed YSI Database Volume 2.xlsx

2-ethyl-1-butene,CCC(=C)CC,760-21-4,C6H12,Alkenes,,,45.6,Detailed YSI Database Volume 2.xlsx

2-ethyl-1-hexanol,CCCCC(CC)CO,104-76-7,C8H18O,Alcohols,23.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",50.4,Detailed YSI Database Volume 2.xlsx

2-ethyladamantane,CCC1C2CC3CC(C2)CC1C3,14451-87-7,,,42.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethylbutanal,CCC(CC)C=O,97-96-1,C6H12O,Aldehydes,,,29,Detailed YSI Database Volume 2.xlsx

2-ethylbutyric acid,CCC(CC)C(=O)O,88-09-5,C6H12O2,saturated esters,,,25.9,Detailed YSI Database Volume 2.xlsx

2-ethylfuran,CCC1=CC=CO1,3208-16-0,C6H8O ,Furans,10.2,1-s2.0-S0016236121013168-mmc2.xlsx,46.9,Expanded YSI database.csv

2-ethylhexan-1-ol,CCCCC(CC)CO,,,,23.5,NSEI.xlsx,,

2-ethylhexanal,CCCCC(CC)C=O,123-05-7,C8H16O,Aldehydes,,,36.6,Detailed YSI Database Volume 2.xlsx

2-ethylhexyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)CCCC,26399-02-0,C26H50O2,Unsaturated esters,88,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethylhexyl palmitate,CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,29806-73-3,C24H48O2,Saturated esters,102.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethylhexyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,22047-49-0,C26H52O2,Saturated esters,116,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-ethylnaphthalene,CCC1=CC2=CC=CC=C2C=C1,939-27-5,C12H12,Aromatics,,,701.3,Detailed YSI Database Volume 2.xlsx

2-ethylphenol,CCC1=CC=CC=C1O,90-00-6,,phenol,,,118.9,Expanded YSI database.csv

2-ethyltetrahydrofuran,CCC1CCCO1,1003-30-1,C6H12O,Furans,28.1,1-s2.0-S0016236121013168-mmc2.xlsx,,

"2-ethynyl-1,4-dimethylbenzene",CC1=CC(=C(C=C1)C)C#C,74331-70-7,C10H10,,,,512.7,Detailed YSI Database Volume 2.xlsx

2-furfuryl alcohol,C1=COC(=C1)CO,98-00-0,C5H6O2 ,Polyfunctionals,10.25,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-heptanol,CCCCCC(C)O,543-49-7,C7H16O,Alcohols,25,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",39.4,Detailed YSI Database Volume 2.xlsx

2-heptanone,CCCCCC(=O)C,110-43-0,C7H14O,Ketones,30,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",32.4,Detailed YSI Database Volume 2.xlsx

2-hexanol,CCCCC(C)O,626-93-7,C6H14O,Alcohols,,,34.1,Detailed YSI Database Volume 2.xlsx

2-hexanone,CCCCC(=O)C,591-78-6,C6H12O,Ketones,,,25.6,Detailed YSI Database Volume 2.xlsx

2-hydroxy-methylpropionate,COC(=O)[C@H](C)O,27871-49-4,C4H8O3,Polyfunctionals,,,9.6,Detailed YSI Database Volume 2.xlsx

2-hydroxymethyltetrahydrofuran,C1CC(OC1)CO,97-99-4,,furan,,,16.9,Expanded YSI database.csv

2-isopropoxyethanol,CC(C)OCCO,109-59-1,C5H12O2,Polyfunctionals,27.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",25.5,Detailed YSI Database Volume 2.xlsx

2-methoxyethanol,COCCO,109-86-4,C3H8O2 ,Polyfunctionals,15.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",5.9,Expanded YSI database.csv

2-methoxyethyl ether,COCCOCCOC,111-96-6,,,135,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methoxyphenol,COC1=CC=CC=C1O,90-05-1,,phenol,19.3,NSEI.xlsx,64,Expanded YSI database.csv

2-methoxytetrahydropyran,COC1CCCCO1,6581-66-4,C6H12O2,Other cyclic ethers,,,22.1,Detailed YSI Database Volume 2.xlsx

2-methyl furan,CC1=CC=CO1,534-22-5,,,9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl tetrahydrofuran,CC1CCCO1,96-47-9,C5H10O ,Furans,21.65,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2-methyl-1,3-butadiene",CC(=C)C=C,78-79-5,C5H8 ,Alkadienes,13,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"2-methyl-1,3-dioxolane",CC1OCCO1,497-26-7,,,,,11.1,Expanded YSI database.csv

"2-methyl-1,5-hexadiene",CC(=C)CCC=C,4049-81-4,C7H12,Alkadienes,,,67.7,Detailed YSI Database Volume 2.xlsx

2-methyl-1-butanol,CCC(C)CO,137-32-6,C5H12O,Alcohols,,,32.3,Detailed YSI Database Volume 2.xlsx

2-methyl-1-heptene,CCCCCC(=C)C,15870-10-7,C8H16,Alkenes,,,56.6,Detailed YSI Database Volume 2.xlsx

2-methyl-1-hexene,CCCCC(=C)C,06/02/6094,C7H14,alkenes,,,49.1,Detailed YSI Database Volume 2.xlsx

2-methyl-1-pentanol,CCCC(C)CO,105-30-6,C6H14O,Alcohols,,,35.8,Detailed YSI Database Volume 2.xlsx

2-methyl-1-pentene,CCCC(=C)C,763-29-1,C6H12,Alkenes,,,42.9,Detailed YSI Database Volume 2.xlsx

2-methyl-1-propanol,CC(C)CO,78-83-1,C4H10O,Alcohols,8.5,1-s2.0-S0016236121013168-mmc2.xlsx,26.2,Detailed YSI Database Volume 2.xlsx

2-methyl-2-(betanaphthyl)decane,CCCCCCCCC(C)(C)c1ccc2ccccc2c1,,,,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-2-(betanaphthyl)hexane,CCCCC(C)(C)c1ccc2ccccc2c1,,,,10,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-2-butanol,CCC(C)(C)O,75-85-4,C5H12O,Alcohols,12.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",32.9,Detailed YSI Database Volume 2.xlsx

2-methyl-2-butene,CC=C(C)C,513-35-9,C5H10,Alkenes,,,43.5,Detailed YSI Database Volume 2.xlsx

2-methyl-2-heptene,CCCCC=C(C)C,627-97-4,C8H16,Alkenes,,,64.5,Detailed YSI Database Volume 2.xlsx

2-methyl-2-hexanol,CCCCC(C)(C)O,625-23-0,C7H16O,Alcohols,,,41.8,Detailed YSI Database Volume 2.xlsx

2-methyl-2-pentanol,CCCC(C)(C)O,590-36-3,C6H14O,Alcohols,,,36.4,Detailed YSI Database Volume 2.xlsx

2-methyl-2-pentene,CCC=C(C)C,625-27-4,C6H12,Alkenes,23.8,1-s2.0-S0016236121013168-mmc2.xlsx,53.6,Detailed YSI Database Volume 2.xlsx

2-methyl-2cyclohexylpentadecane,CCCCCCCCCCCCCC(C)(C)C1CCCCC1,,,,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-2phenylheptadecane,CCCCCCCCCCCCCCCC(C)(C)c1ccccc1,,,,39,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-2phenylpentadecane,CCCCCCCCCCCCCC(C)(C)c1ccccc1,29138-94-1,,,39,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-3-buten-2-ol,CC(C)(C=C)O,115-18-4,C5H10O,Alcohols,,,25.25560616,Detailed YSI Database Volume 2.xlsx

2-methyl-3-hexanone,CCCC(=O)C(C)C,06/12/7379,C7H14O,Ketones,,,35.9,Detailed YSI Database Volume 2.xlsx

2-methyl-3-pentanone,CCC(=O)C(C)C,565-69-5,C6H12O,Ketones,,,30.7,Detailed YSI Database Volume 2.xlsx

2-methyl-3cyclohexylnonane,CCCCCCC(C(C)C)C1CCCCC1,,,,63,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyl-4-isobutyl-4phenylundecane,CCCCCCCC(CC(C)C)(CC(C)C)c1ccccc1,,,,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methylanisole,CC1=CC=CC=C1OC,578-58-5,,,,,122,Expanded YSI database.csv

2-methylbiphenyl,CC1=CC=CC=C1C2=CC=CC=C2,643-58-3,C13H12,Aromatics,,,863.3,Detailed YSI Database Volume 2.xlsx

2-methylbutanal,CCC(C)C=O,96-17-3,C5H10O,Aldehydes,,,22.7,Detailed YSI Database Volume 2.xlsx

2-methylbutane,CCC(C)C,78-78-4,C5H12,iso-Alkanes,24.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methylfuran,CC1=CC=CO1,534-22-5,C5H6O ,Furans,8.9,1-s2.0-S0016236121013168-mmc2.xlsx,41.5,Expanded YSI database.csv

2-methylheptadecane,CCCCCCCCCCCCCCCC(C)C,18869-72-2,C18H38 ,iso-Alkanes,91,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methylheptane,CCCCCC(C)C,592-27-8,C8H18,iso-Alkanes,49.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",49.4,Detailed YSI Database Volume 2.xlsx

2-methylhexane,CCCCC(C)C,591-76-4,C7H16,iso-Alkanes,43.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",42.4,Detailed YSI Database Volume 2.xlsx

2-methylindene,CC1=CC2=CC=CC=C2C1,2177-47-1,C10H10,Aromatics,,,500.1,Detailed YSI Database Volume 2.xlsx

2-methylnaphthalene,CC1=CC2=CC=CC=C2C=C1,91-57-6,C11H10,Aromatics,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",649.1,Detailed YSI Database Volume 2.xlsx

2-methyloctadecane,CCCCCCCCCCCCCCCCC(C)C,1560-88-9,C19H40 ,iso-Alkanes,104.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-methyloctane,CCCCCCC(C)C,,,,48.7,Chen 2024.xlsx,,

2-methyloxolane,CC1CCCO1,96-47-9,,,,,30.559,Expanded YSI database.csv

2-methylpentanal,CCCC(C)C=O,123-15-9,C6H12O,Aldehydes,,,27.6,Detailed YSI Database Volume 2.xlsx

2-methylpentane,CCCC(C)C,107-83-5,C6H14,iso-Alkanes,34.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",36.7,Detailed YSI Database Volume 2.xlsx

2-methylpiperidine,CC1CCCCN1,109-05-7,,,,,27.311,Expanded YSI database.csv

2-methylpropan-1-ol,CC(C)CO,,,,8.5,NSEI.xlsx,,

2-methylpyridine,CC1=CC=CC=N1,109-06-8,,,,,64.971,Expanded YSI database.csv

2-nonanol,CCCCCCCC(C)O,628-99-9,C9H20O,Alcohols,39.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-nonanone,CCCCCCCC(=O)C,821-55-6,C9H18O,Ketones,46.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",45.1,Detailed YSI Database Volume 2.xlsx

2-octanol,CCCCCCC(C)O,123-96-6,C8H18O,Alcohols,,,46.1,Detailed YSI Database Volume 2.xlsx

2-octanone,CCCCCCC(=O)C,111-13-7,C8H16O,Ketones,36.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",37.9,Detailed YSI Database Volume 2.xlsx

2-octene,CCCCCC=CC,111-67-1,C8H16,Alkenes,43,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-octylnaphthalene,CCCCCCCCC1=CC2=CC=CC=C2C=C1,2876-44-0,,,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-pentanol,CCCC(C)O,6032-29-7,C5H12O,Alcohols,,,30.2,Detailed YSI Database Volume 2.xlsx

2-pentanone,CCCC(=O)C,107-87-9,C5H10O,Ketones,9.56,NSEI.xlsx,21.1,Detailed YSI Database Volume 2.xlsx

2-pentene,CCC=CC,,,,22.6,Chen 2024.xlsx,39.8,Chen 2024.xlsx

2-pentyne,CCC#CC,627-21-4,C5H8,Alkynes,,,54.7,Detailed YSI Database Volume 2.xlsx

2-phenyl ethanol,C1=CC=C(C=C1)CCO,60-12-8,C8H10O ,Alcohols,8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-phenyl-2-undecene,CCCCCCCCC=C(C)c1ccccc1,,,,23,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-phenylacetaldehyde,C1=CC=C(C=C1)CC=O,122-78-1,,,,,217.6,Expanded YSI database.csv

2-phenylethanol,C1=CC=C(C=C1)CCO,60-12-8,,,,,207,Expanded YSI database.csv

2-phenylindene,C1C2=CC=CC=C2C=C1C3=CC=CC=C3,4505-48-0,C15H12,Aromatics,,,931.3,Detailed YSI Database Volume 2.xlsx

2-phenyloctane,CCCCCCC(C)C1=CC=CC=C1,777-22-0,,,33,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-phenyltetradecane,CCCCCCCCCCCCC(C)C1=CC=CC=C1,4534-59-2,,,49,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-phenylundecane,CCCCCCCCCC(C)C1=CC=CC=C1,4536-88-3,,,51,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-propanol,CC(C)O,67-63-0,C3H8O,Alcohols,,,19.2,Detailed YSI Database Volume 2.xlsx

2-propanone,CC(=O)C,,,,,,13,Chen 2024.xlsx

2-propanone (acetone),CC(C)=O,67-64-1,C3H6O,Ketones,,,13,Detailed YSI Database Volume 2.xlsx

2-propyl-1-pentanol,CCCC(CCC)CO,58175-57-8,C8H18O,Alcohols,,,50.5,Detailed YSI Database Volume 2.xlsx

2-propylfuran,CCCC1=CC=CO1,4229-91-8,,,,,53.8,Expanded YSI database.csv

2-tetrahydrofurfuryl alcohol,CC1(O)CCCO1,97-99-4,C5H10O2 ,Polyfunctionals,17.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

2-xylene,CC1=CC=CC=C1C,95-47-6,,,,,200,Expanded YSI database.csv

2-~{tert}-butylfuran,CC(C)(C)c1ccco1,,,,,,107.5,Expanded YSI database.csv

"2‐(heptan‐3‐yl)‐4,5‐dimethyl‐1,3‐dioxolane",CCCCC(CC)C1OC(C)C(C)O1,61732-91-0,,,,,68.5,Expanded YSI database.csv

"2‐ethyl‐2‐methyl‐1,3‐dioxolane",CCC1(C)OCCO1,126-39-6,,,,,21.1,Expanded YSI database.csv

"2‐heptyl‐4,5‐dimethyl‐1,3‐dioxolane",CCCCCCCC1OC(C)C(C)O1,61732-90-9,,,,,63.2,Expanded YSI database.csv

"3, 5, 7, 9, 11- Pentaoxatridecane",,,,,70,NSEI.xlsx,,

"3, 5, 7, 9- Tetraoxaundecane",,,,,67,NSEI.xlsx,,

"3, 7, 11- trimethyl- , (3E, 6E) -1, 3, 6, 10- dodecatetraene",,,,,31.72,NSEI.xlsx,,

"3, 7, 11- trimethyl-2, 6, 10- dodecatrien- 1- ol",,,,,24.04,NSEI.xlsx,,

"3, 7, 11- trimethyl-3-dodecanol",,,,,59.9,NSEI.xlsx,,

"3, 7- dimethyl- , (3E) -1, 3, 6- octatriene",,,,,28,NSEI.xlsx,,

"3,12-diethyl-3,11tetradecadiene",CCC(CC)=CCCCCCCC=C(CC)CC,,,,26,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"3,3,5-trimethylcyclohexanone",CC1CC(=O)CC(C1)(C)C,873-94-9,C9H16O,Cyclic ketone,11.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"3,3-Diethylpentane",CCC(CC)(CC)CC,1067-20-5,C9H20,iso-Alkanes,17,1-s2.0-S0016236121013168-mmc2.xlsx,,

"3,3-Dimethyl-2-butanone",CC(=O)C(C)(C)C,,,,,,40.6,Chen 2024.xlsx

"3,3-Dimethylhexane",CCCC(C)(C)CC,563-16-6,C8H18,iso-Alkanes,4.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

"3,3-dimethyl-1-butanol",CC(C)(C)CCO,624-95-3,C6H14O,Alcohols,,,40.9,Detailed YSI Database Volume 2.xlsx

"3,3-dimethyl-1-butene",CC(C)(C)C=C,558-37-2,C6H12,Alkenes,,,53.1,Detailed YSI Database Volume 2.xlsx

"3,3-dimethyl-2-butanol",CC(C(C)(C)C)O,464-07-3,C6H14O,Alcohols,,,40.4,Detailed YSI Database Volume 2.xlsx

"3,3-dimethyl-2-butanone",CC(=O)C(C)(C)C,75-97-8,C6H12O,Ketones,,,40.6,Detailed YSI Database Volume 2.xlsx

"3,3-dimethylbutanal",CC(C)(C)CC=O,2987-16-8,C6H12O,Aldehydes,,,38.4,Detailed YSI Database Volume 2.xlsx

"3,3-dimethylbutylamine",CC(C)(C)CCN,15673-00-4,,,,,40.791,Expanded YSI database.csv

"3,3-dimethylhexane",CCCC(C)(C)CC,,,,4.9,Chen 2024.xlsx,,

"3,3-dimethylpentane",CCC(C)(C)CC,562-49-2,C7H16,iso-Alkanes,,,47.7,Detailed YSI Database Volume 2.xlsx

"3,3Í-dimethylbiphenyl",Cc1cccc(-c2cccc(C)c2)c1,612-75-9,C14H14,Aromatics,,,931.3,Expanded YSI database.csv

"3,3’-dimethylbiphenyl",Cc1cccc(-c2cccc(C)c2)c1,612-75-9,C14H14,,,,931.3,Detailed YSI Database Volume 2.xlsx

"3,4-dihydro-2H-pyran",C1CC=COC1,110-87-2,C5H8O ,Furans,23.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"3,4-dimethoxyphenol",COC1=C(C=C(C=C1)O)OC,2033-89-8,,phenol,,,49.5,Expanded YSI database.csv

"3,4-dimethylhexane",CCC(C)C(C)CC,583-48-2,C8H18,iso-Alkanes,25.1,1-s2.0-S0016236121013168-mmc2.xlsx,55.2,Detailed YSI Database Volume 2.xlsx

"3,5,5-trimethylhexanal",CC(CC=O)CC(C)(C)C,5435-64-3,C9H18O,Aldehydes,,,62.3,Detailed YSI Database Volume 2.xlsx

"3,5,7,9-tetraoxaundecane",CCOCOCOCOCC,4431-82-7,,polyoxymethylene ethers,,,11.9,Expanded YSI database.csv

"3,5,7-trioxanonane",CCOCOCOCC,5648-29-3,,polyoxymethylene ethers,,,13.8,Expanded YSI database.csv

"3,5-dimethoxyphenol",COC1=CC(=CC(=C1)O)OC,500-99-2,,phenol,,,50.8,Expanded YSI database.csv

"3,6-dimethyl-3-(betanaphthyl)octane",CCC(C)CCC(C)(CC)c1ccc2ccccc2c1,,,,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"3,7,11-Trimethyl-1-dodecanol",CC(C)CCCC(C)CCCC(C)CCO,,,,36.5,NSEI.xlsx,,

"3,7-Dimethyl-1-octanol",CC(C)CCCC(C)CCO,,,,29.3,NSEI.xlsx,,

"3,7-Dimethyl-3-octanol",CCC(C)(CCCC(C)C)O,,,,28.56,NSEI.xlsx,,

"3,7-dimethyl- 1,6-Octadien-3-ol",,,,,19.61,NSEI.xlsx,,

"3,7-dimethyl-1,3,6-octatriene",CC(=CCC=C(C)C=C)C,,,,27.99,NSEI.xlsx,,

"3,7-dimethyl-1-octanol",CC(C)CCCC(C)CCO,106-21-8,C10H22O ,Alcohols,29.3,1-s2.0-S0016236121013168-mmc2.xlsx,,

"3,7-dimethyl-1octanol",CC(C)CCCC(C)CCO,106-21-8,,,29.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"3,7-dimethyl-2,6-Octadien-1-ol",CC(=CCCC(=CCO)C)C,,,,22,NSEI.xlsx,,

"3,7-dimethyloct-6-en-1-ol",CC(CCC=C(C)C)CCO,,,,25.6,NSEI.xlsx,,

"3- Methoxy-1,2-propanediol",,,,,9.9,NSEI.xlsx,,

3- methyl- 1- (2- methylpropoxy) -butane_x000B_,,,,,54,NSEI.xlsx,,

3-Ethyl-2-pentene,CCC(=CC)CC,,,,,,59.8,Chen 2024.xlsx

3-Heptanone,CCCCC(=O)CC,,,,,,30.7,Chen 2024.xlsx

3-Heptene,CCCC=CCC,,,,,,53.5,Chen 2024.xlsx

3-Hexanylcyclohexane,,4456-99-9,C12H24,Cycloalkanes,36,1-s2.0-S0016236121013168-mmc2.xlsx,,

3-Hexene,CCC=CCC,,,,,,47.2,Chen 2024.xlsx

3-Methyl-1-butanol,CC(C)CCO,,,,13.1,Chen 2024.xlsx,31.9,Chen 2024.xlsx

3-Methyl-2-heptanone,CCCCC(=O)C(C)C,,,,24.6,NSEI.xlsx,,

3-Methylbutan-1-ol,CC(C)CCO,,,,13.1,NSEI.xlsx,,

3-Methylbutyl acetate,CC(C)CCOC(=O)C,,,,23.61,NSEI.xlsx,,

3-Methylbutyl ethanoate,CC(C)CCOC(=O)C,,,,,,43.6,Chen 2024.xlsx

3-Octanone,CCCCCC(=O)CC,,,,36,NSEI.xlsx,36,Chen 2024.xlsx

3-Pentanone,CCC(=O)CC,,,,9.7,NSEI.xlsx,21.1,Chen 2024.xlsx

3-Phenyl-1-Propyne,C#CCC1=CC=CC=C1,,,,,,443.7,Chen 2024.xlsx

3-carene,CC1=CCC2C(C1)C2(C)C,13466-78-9,C10H16 ,Cycloalkanes,27,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",248.498,Expanded YSI database.csv

3-cyclohexene-1-carboxaldehyde,C1CC(CC=C1)C=O,100-50-5,C7H10O ,Aldehydes,28.1,1-s2.0-S0016236121013168-mmc2.xlsx,,

3-cyclohexene-1carboxaldehyde,O=CC1CCC=CC1,100-50-5,,,28.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-cyclohexylhexane,CCCC(CC)C1CCCCC1,,,,36,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-decanone,CCCCCCCC(=O)CC,928-80-3,C10H20O,Ketones,,,50.2,Detailed YSI Database Volume 2.xlsx

3-ethoxy-butanoic acid ethyl ester,,,,,43.3,NSEI.xlsx,,

3-ethyl-2-pentene,CCC(=CC)CC,816-79-5,C7H14,Alkenes,,,59.8,Detailed YSI Database Volume 2.xlsx

3-ethyl-3-(betanaphthyl)nonane,CCCCCCC(CC)(CC)c1ccc2ccccc2c1,,,,13,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-ethyl-3-pentanol,CCC(CC)(CC)O,597-49-9,C7H16O,Alcohols,,,40.5,Detailed YSI Database Volume 2.xlsx

3-ethyldecane,CCCCCCCC(CC)CC,17085-96-0,C12H26,iso-Alkanes,48,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-ethylpentan-3-ol,CCC(CC)(CC)O,,,,,,40.5,Chen 2024.xlsx

3-ethylpentane,CCC(CC)CC,617-78-7,C7H16 ,iso-Alkanes,34.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-ethylphenol,CCC1=CC(=CC=C1)O,620-17-7,,phenol,,,134.8,Expanded YSI database.csv

3-heptanol,CCCCC(CC)O,589-82-2,C7H16O,Alcohols,,,38.5,Detailed YSI Database Volume 2.xlsx

3-heptanone,CCCCC(=O)CC,106-35-4,C7H14O,Ketones,,,30.7,Detailed YSI Database Volume 2.xlsx

3-hexanol,CCCC(CC)O,623-37-0,C6H14O,Alcohols,,,33.9,Detailed YSI Database Volume 2.xlsx

3-hexanone,CCCC(=O)CC,589-38-8,C6H12O,Ketones,,,25.5,Detailed YSI Database Volume 2.xlsx

3-methoxy-1-propanol,COCCCO,1589-49-7,C4H10O2,Polyfunctionals,,,17.9,Detailed YSI Database Volume 2.xlsx

3-methoxy-3-methyl- 1-butanol,,56539-66-3,C6H14O2 ,Polyfunctionals,10,1-s2.0-S0016236121013168-mmc2.xlsx,,

3-methoxy-3-methyl1-butanol,COC(C)(C)CCO,56539-66-3,,,10,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

3-methoxyphenol,COC1=CC=CC(=C1)O,150-19-6,,phenol,,,64.1,Expanded YSI database.csv

3-methyl benzyl alcohol,Cc1cccc(CO)c1,587-03-1,,,,,243,Expanded YSI database.csv

3-methyl-1-butanol,CC(C)CCO,123-51-3,C5H12O,Alcohols,13.1,1-s2.0-S0016236121013168-mmc2.xlsx,31.9,Detailed YSI Database Volume 2.xlsx

3-methyl-1-cyclohexene,CC1CCCC=C1,591-48-0,C7H12,Cyclic alkenes,,,84.99116152,Detailed YSI Database Volume 2.xlsx

3-methyl-1-pentanol,CCC(C)CCO,589-35-5,C6H14O,Alcohols,,,36.3,Detailed YSI Database Volume 2.xlsx

3-methyl-1-pentene,CCC(C)C=C,760-20-3,C6H12,Alkenes,,,45.1,Detailed YSI Database Volume 2.xlsx

3-methyl-2-butanol,CC(C)C(C)O,598-75-4,C5H12O,Alcohols,,,33.3,Detailed YSI Database Volume 2.xlsx

3-methyl-2-butanone,CC(C)C(=O)C,563-80-4,C5H10O,Ketones,,,26.6,Detailed YSI Database Volume 2.xlsx

3-methyl-2-pentanol,CCC(C)C(C)O,565-60-6,C6H14O,Alcohols,,,37.7,Detailed YSI Database Volume 2.xlsx

3-methyl-2-pentanone,CCC(C)C(=O)C,565-61-7,C6H12O,Ketones,,,29,Detailed YSI Database Volume 2.xlsx

3-methyl-2-pentene,CCC(=CC)C,922-61-2,C6H12,Alkenes,,,53.7,Detailed YSI Database Volume 2.xlsx

3-methylanisole,CC1=CC(=CC=C1)OC,100-84-5,,,,,126,Expanded YSI database.csv

3-methylbiphenyl,CC1=CC(=CC=C1)C2=CC=CC=C2,643-93-6,C13H12,Aromatics,,,779.7,Detailed YSI Database Volume 2.xlsx

3-methylbutanal,CC(C)CC=O,590-86-3,C5H10O,Aldehydes,,,27.9,Detailed YSI Database Volume 2.xlsx

3-methylcyclohexene,CC1CCCC=C1,,,,,,85,Chen 2024.xlsx

3-methylheptane,CCCCC(C)CC,589-81-1,C8H18,iso-Alkanes,37,1-s2.0-S0016236121013168-mmc2.xlsx,48.7,Detailed YSI Database Volume 2.xlsx

3-methylhexane,CCCC(C)CC,589-34-4,C7H16,iso-Alkanes,42,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",43,Detailed YSI Database Volume 2.xlsx

3-methylpentane,CCC(C)CC,96-14-0,C6H14,iso-Alkanes,30.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",38.2,Detailed YSI Database Volume 2.xlsx

3-methylpiperidine,CC1CCCNC1,626-56-2,,,,,33.626,Expanded YSI database.csv

3-methylpyridine,CC1=CN=CC=C1,108-99-6,,,,,66.056,Expanded YSI database.csv

3-nonanone,CCCCCCC(=O)CC,925-78-0,C9H18O,Ketones,,,43,Detailed YSI Database Volume 2.xlsx

3-octanol,CCCCCC(CC)O,589-98-0,C8H18O,Alcohols,25.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",43.6,Detailed YSI Database Volume 2.xlsx

3-octanone,CCCCCC(=O)CC,106-68-3,C8H16O,Ketones,36,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",36,Detailed YSI Database Volume 2.xlsx

3-octene,CCCCC=CCC,592-98-3,C8H16,Alkenes,36.03,1-s2.0-S0016236121013168-mmc2.xlsx,,

3-pentanol,CCC(CC)O,584-02-1,C5H12O,Alcohols,,,29.1,Detailed YSI Database Volume 2.xlsx

3-pentanone,CCC(=O)CC,96-22-0,C5H10O,Ketones,14.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",21.1,Detailed YSI Database Volume 2.xlsx

"4, 11, 11- trimethyl- 8- methylene- , (1R, 4E, 9S) -bicyclo[7.2.0] undec- 4- ene,",,,,,29,NSEI.xlsx,,

"4,4-Dimethyl-1-pentene",CC(C)(C)CC=C,,,,,,61.4,Chen 2024.xlsx

"4,4-dimethyl-1-pentene",CC(C)(C)CC=C,762-62-9,C7H14,Alkenes,,,61.4,Detailed YSI Database Volume 2.xlsx

"4,4-dimethyl-2-pentanone",CC(=O)CC(C)(C)C,590-50-1,C7H14O,Ketones,,,42.7,Detailed YSI Database Volume 2.xlsx

"4,4Í-dimethylbibenzyl",Cc1ccc(CCc2ccc(C)cc2)cc1,538-39-6,C16H18,Aromatics,,,549.8,Expanded YSI database.csv

"4,4Í-dimethylbiphenyl",Cc1ccc(-c2ccc(C)cc2)cc1,613-33-2,C14H14,Aromatics,,,899.9,Expanded YSI database.csv

"4,4’-dimethylbibenzyl",Cc1ccc(CCc2ccc(C)cc2)cc1,538-39-6,C16H18,,,,549.8,Detailed YSI Database Volume 2.xlsx

"4,4’-dimethylbiphenyl",Cc1ccc(-c2ccc(C)cc2)cc1,613-33-2,C14H14,,,,899.9,Detailed YSI Database Volume 2.xlsx

"4,5-diethyloctane",CCCC(CC)C(CC)CCC,1636-41-5,C12H26 ,iso-Alkanes,20,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"4,5‐dimethyl‐2‐(pentan‐3‐yl)‐1,3‐dioxolane",CCC(CC)C1OC(C)C(C)O1,,,,,,57.8,Expanded YSI database.csv

"4,5‐dimethyl‐2‐pentyl‐1,3‐dioxolane",CCCCCC1OC(C)C(C)O1,155639-75-1,,,,,48.7,Expanded YSI database.csv

"4,5‐dimethyl‐2‐propyl‐1,3‐dioxolane",CCCC1OC(C)C(C)O1,6414-34-2,,,,,36.5,Expanded YSI database.csv

"4,6,6-trimethylbicyclo[3.1.1]heptane",,,,,29.2,NSEI.xlsx,,

"4,6,8,10-tetraoxatridecane",CCCOCOCOCOCCC,4478-22-2,,polyoxymethylene ethers,,,21.3,Expanded YSI database.csv

"4,6,8-trioxaundecane",CCCOCOCOCCC,5614-31-3,,polyoxymethylene ethers,,,25.5,Expanded YSI database.csv

"4,7,7-trimethylbicyclo[4.1.0]hept-3-ene",CC1=CCC2C(C1)C2(C)C,,,,26.9,NSEI.xlsx,,

4- methyl-2- pentanone,,,,,12.6,NSEI.xlsx,,

"4- oxo- pentanoic acid, ethyl ester",,,,,6,NSEI.xlsx,,

4-Heptanone,CCCC(=O)CCC,,,,25.82,NSEI.xlsx,28.5,Chen 2024.xlsx

4-Methoxybenzaldehyde,COC1=CC=C(C=C1)C=O,,,,25.8,Chen 2024.xlsx,,

4-Methyl-1-cyclohexene,CC1CCC=CC1,591-47-9,C7H12 ,Cyclic alkenes,28,1-s2.0-S0016236121013168-mmc2.xlsx,61,1-s2.0-S0016236121013168-mmc2.xlsx

4-Methyl-2-(2-methyl-1-propen-1-yl)tetrahydro-2H-pyran,CC1CCOC(C1)C=C(C)C,,,,30,NSEI.xlsx,,

4-Methyl-2-pentanone,CC(C)CC(=O)C,,,,,,32.8,Chen 2024.xlsx

4-Methyl-cis-2-pentene,CC=CC(C)C,,,,,,54.1,Chen 2024.xlsx

4-Methylcyclohexene,CC1CCC=CC1,,,,28,Chen 2024.xlsx,61,Chen 2024.xlsx

4-Nonanol,CCCCCC(CCC)O,,,,28.1,NSEI.xlsx,,

4-Nonanone,CCCCCC(=O)CCC,,,,43.18,NSEI.xlsx,,

4-Phenyl-1-butene,C=CCCC1=CC=CC=C1,,,,,,275.9,Chen 2024.xlsx

4-Phenyldodecane,CCCCCCCCC(CCC)C1=CC=CC=C1,2719-64-4,C18H30,Aromatics,42,1-s2.0-S0016236121013168-mmc2.xlsx,,

4-Vinyl-1-Cyclohexene,C=CC1CCC=CC1,100-40-3,C8H16,Cyclic alkenes,32,1-s2.0-S0016236121013168-mmc2.xlsx,,

4-benzyl-biphenyl,c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1,613-42-3,C19H16,Aromatics,,,1192.6,Detailed YSI Database Volume 2.xlsx

4-butoxyheptane,CCCCOC(CCC)CCC,,,,,,60.3,Expanded YSI database.csv

4-butyl-4-dodecene,CCCCCCCC=C(CCC)CCCC,,,,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-butylbiphenyl,CCCCC1=CC=C(C=C1)C2=CC=CC=C2,37909-95-8,C16H18,Aromatics,,,847.7,Detailed YSI Database Volume 2.xlsx

4-ethyl guaiacol,CCC1=CC(=C(C=C1)O)OC,2785-89-9,C9H12O2 ,Polyfunctionals,19.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-ethylbiphenyl,CCC1=CC=C(C=C1)C2=CC=CC=C2,5707-44-8,C14H14,Aromatics,,,811.1,Detailed YSI Database Volume 2.xlsx

4-ethylphenol,CCC1=CC=C(C=C1)O,123-07-9,,phenol,,,129.2,Expanded YSI database.csv

4-heptanol,CCCC(CCC)O,589-55-9,C7H16O,Alcohols,21,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",38.5,Detailed YSI Database Volume 2.xlsx

4-heptanone,CCCC(=O)CCC,123-19-3,C7H14O,Ketones,,,28.5,Detailed YSI Database Volume 2.xlsx

4-hexoxyheptane,CCCCCCOC(CCC)CCC,,,,,,73.3,Expanded YSI database.csv

"4-hydroxy-4-methyl-
2-pentanone",,123-42-2,C6H12O2 ,Polyfunctionals,11.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

4-hydroxy-4-methyl2-pentanone,CC(=O)CC(C)(C)O,123-42-2,,,11.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methoxy benzaldehyde,COC1=CC=C(C=C1)C=O,123-11-5,C8H8O2 ,Polyfunctionals,25.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

4-methoxybenzaldehyde,COC1=CC=C(C=C1)C=O,123-11-5,,,25.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methoxyphenol,COC1=CC=C(C=C1)O,150-76-5,,phenol,,,54.9,Expanded YSI database.csv

4-methyl anisole,CC1=CC=C(C=C1)OC,104-93-8,C8H10O ,Acyclic ethers,7.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methyl guaiacol,CC1=CC(=C(C=C1)O)OC,93-51-6,C8H10O2 ,Polyfunctionals,19.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methyl-1-cyclohexene,CC1CCC=CC1,591-47-9,C7H12,cyclic alkenes,52,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",61.27218258,Detailed YSI Database Volume 2.xlsx

4-methyl-1-hexene,CCC(C)CC=C,3769-23-1,C7H14,Alkenes,,,55.8,Detailed YSI Database Volume 2.xlsx

4-methyl-1-pentanol,CC(C)CCCO,626-89-1,C6H14O,Alcohols,,,35.6,Detailed YSI Database Volume 2.xlsx

4-methyl-1-pentene,CC(C)CC=C,691-37-2,C6H12,Alkenes,,,50.2,Detailed YSI Database Volume 2.xlsx

"4-methyl-2,6-dimethoxyphenol",CC1=CC(=C(C(=C1)OC)O)OC,07/05/6638,C9H12O3 ,Polyfunctionals,25,1-s2.0-S0016236121013168-mmc2.xlsx,,

"4-methyl-2,6dimethoxyphenol",COc1cc(C)cc(OC)c1O,07/05/6638,,,25,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methyl-2-methoxy-phenol,,,,,19.8,NSEI.xlsx,,

4-methyl-2-pentanol,CC(C)CC(C)O,108-11-2,C6H14O,Alcohols,,,42,Detailed YSI Database Volume 2.xlsx

4-methyl-2-pentanone,CC(C)CC(=O)C,108-10-1,C6H12O,Ketones,12.6,1-s2.0-S0016236121013168-mmc2.xlsx,32.8,Detailed YSI Database Volume 2.xlsx

4-methyl-2pentanone,CC(C)CC(=O)C,108-10-1,,,12.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methyl-4-(2naphthyl)heptane,CCCC(C)(CCC)c1ccc2ccccc2c1,,,,9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-methylanisole,CC1=CC=C(C=C1)OC,104-93-8,,,,,123,Expanded YSI database.csv

4-methylbiphenyl,CC1=CC=C(C=C1)C2=CC=CC=C2,644-08-6,C13H12,Aromatics,,,769.3,Detailed YSI Database Volume 2.xlsx

4-methylcatechol,CC1=CC(=C(C=C1)O)O,452-86-8,,phenol,,,104,Expanded YSI database.csv

4-methylheptane,CCCC(C)CCC,589-53-7,C8H18,iso-Alkanes,26.9,1-s2.0-S0016236121013168-mmc2.xlsx,48.1,Detailed YSI Database Volume 2.xlsx

4-methylpyridine,CC1=CC=NC=C1,108-89-4,,,,,65.652,Expanded YSI database.csv

4-nonanol,CCCCCC(CCC)O,5932-79-6,C9H20O ,Alcohols,28,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-nonanone,CCCCCC(=O)CCC,4485-09-0,C9H18O,Ketones,43,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-octanol,CCCCC(CCC)O,589-62-8,C8H18O,Alcohols,,,43.8,Detailed YSI Database Volume 2.xlsx

4-pentylbiphenyl,CCCCCC1=CC=C(C=C1)C2=CC=CC=C2,7116-96-3,C17H20,Aromatics,,,863.3,Detailed YSI Database Volume 2.xlsx

4-phenyldodecane,CCCCCCCCC(CCC)C1=CC=CC=C1,2719-64-4,,,42,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-propyl phenol,,645-56-7,C9H12O ,Alcohols,8.6,1-s2.0-S0016236121013168-mmc2.xlsx,,

4-propylanisole,CCCC1=CC=C(C=C1)OC,104-45-0,C10H14O ,Acyclic ethers,7.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-propylbiphenyl,CCCC1=CC=C(C=C1)C2=CC=CC=C2,10289-45-9,C15H16,Aromatics,,,821.5,Detailed YSI Database Volume 2.xlsx

4-propyldecane,CCCCCCC(CCC)CCC,17312-61-7,C13H28,iso-Alkanes,39,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-propylguaiacol,CCCC1=CC(=C(C=C1)O)OC,2785-87-7,C10H14O2 ,Polyfunctionals,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-propylphenol,CCCC1=CC=C(C=C1)O,645-56-7,,,8.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-tert-butylbenzene,,98-51-1,C11H16,Aromatics,,,410.8,1-s2.0-S0016236121013168-mmc2.xlsx

4-tert-butyltoluene,CC1=CC=C(C=C1)C(C)(C)C,98-51-1,,aromatic,,,410.8,Expanded YSI database.csv

4-vinyl-1-cyclohexene,C=CC1CCC=CC1,100-40-3,,,40,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

4-xylene,CC1=CC=C(C=C1)C,106-42-3,,,,,202,Expanded YSI database.csv

4Z-octene (cis),,,,,36.55,NSEI.xlsx,,

"5,6-dibutyldecane",CCCCC(CCCC)C(CCCC)CCCC,0,C18H38,iso-Alkanes,30,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"5,7,9,11-tetraoxapentadecane",CCCCOCOCOCOCCCC,,,polyoxymethylene ethers,,,37.8,Expanded YSI database.csv

"5,7,9-trioxatridecane",CCCCOCOCOCCCC,5614-25-5,,polyoxymethylene ethers,,,42.7,Expanded YSI database.csv

5- Nonanone,,,,,39.74,NSEI.xlsx,,

5-Methyl-2-hexanol,CC(C)CCC(C)O,,,,,,44.7,Chen 2024.xlsx

5-Nonanone,CCCCC(=O)CCCC,,,,,,41.8,Chen 2024.xlsx

5-Phenyleicosane,CCCCCCCCCCCCCCCC(CCCC)C1=CC=CC=C1,06/04/2400,C26H46,Aromatics,39,1-s2.0-S0016236121013168-mmc2.xlsx,,

5-butyl-4-dodecene,CCCCCCCC(CCCC)=CCCC,,,,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-butyl-5phenyltetradecane,CCCCCCCCCC(CCCC)(CCCC)c1ccccc1,,,,58,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-butyldodecane,CCCCCCCC(CCCC)CCCC,6118-01-0,C16H34 ,iso-Alkanes,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-butylnonane,CCCCC(CCCC)CCCC,17312-63-9,C13H28 ,iso-Alkanes,53,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-cyclohexyleicosane,CCCCCCCCCCCCCCCC(CCCC)C1CCCCC1,4443-59-8,,,66,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-methyl-2-hexanol,CC(C)CCC(C)O,627-59-8,C7H16O,Alcohols,,,44.7,Detailed YSI Database Volume 2.xlsx

5-methyl-3-heptanone,CCC(C)CC(=O)CC,541-85-5,C8H16O,Ketones,,,43.5,Detailed YSI Database Volume 2.xlsx

5-methyl-5-(betanaphthyl)nonane,CCCCC(C)(CCCC)c1ccc2ccccc2c1,,,,12,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

5-methylfuran-2-carbaldehyde,CC1=CC=C(O1)C=O,620-02-0,,,,,44.116,Expanded YSI database.csv

5-nonanone,CCCCC(=O)CCCC,502-56-7,C9H18O,Ketones,,,41.8,Detailed YSI Database Volume 2.xlsx

5-phenyleicosane,CCCCCCCCCCCCCCCC(CCCC)C1=CC=CC=C1,06/04/2400,,,39,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane",CC1(C2CCC(=C)C1C2)C,,,,23.5,NSEI.xlsx,,

6-Undecanone,CCCCCC(=O)CCCCC,,,,49.36,NSEI.xlsx,,

6-ethoxyundecane,CCCCCC(CCCCC)OCC,,,,,,68.5,Expanded YSI database.csv

6-undecanone,CCCCCC(=O)CCCCC,927-49-1,C11H22O ,Ketones,49,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"7,10-dimethyl-8hexadecene",CCCCCCC(C)C=CC(C)CCCCCC,,,,43,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"7,8-diethyltetradecane",CCCCCCC(CC)C(CC)CCCCCC,500020-70-2,C18H38 ,iso-Alkanes,67,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"7,8-dimethyltetradecane",CCCCCCC(C)C(C)CCCCCC,2801-86-7,C16H34 ,iso-Alkanes,40,1-s2.0-S0016236121013168-mmc2.xlsx,,

"7,8dimethyltetradecane",CCCCCCC(C)C(C)CCCCCC,2801-86-7,,,40,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

7-Butyloxepan-2-One,CCCCC1CCCCC(=O)O1,,,,40.5,Chen 2024.xlsx,,

7-Hexyl-7-pentadecene,,0,C21H42,Alkenes,47,1-s2.0-S0016236121013168-mmc2.xlsx,,

7-Phenyltridecane,CCCCCCC(CCCCCC)C1=CC=CC=C1,03/01/2400,C19H32,Aromatics,41,1-s2.0-S0016236121013168-mmc2.xlsx,,

7-butyltridecane,CCCCCCC(CCCC)CCCCCC,93816-20-7,C17H36,iso-Alkanes,70,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

7-butyltridecene,CCCCCCC(CCCC)CCCCC=C,,,,36,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

7-hexyl-7-pentadecene,CCCCCCCC=C(CCCCCC)CCCCCC,,,,47,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

7-hexylpentadecane,CCCCCCCCC(CCCCCC)CCCCCC,0,C21H44,iso-Alkanes,83,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

7-phenyltridecane,CCCCCCC(CCCCCC)C1=CC=CC=C1,03/01/2400,,,41,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

8-Hexylpentadecane,CCCCCCCC(CCCCCC)CCCCCCC,13475-75-7,C21H44,iso-Alkanes,83,1-s2.0-S0016236121013168-mmc2.xlsx,,

8-propyl-8-pentadecene,CCCCCCCC(CCC)=CCCCCCC,,,,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

8-propylpentadecane,CCCCCCCC(CCC)CCCCCCC,0,C18H38,iso-Alkanes,48,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"9,10-dihydroanthracene",C1C2=CC=CC=C2CC3=CC=CC=C31,613-31-0,C14H12,Aromatics,,,988.8,Detailed YSI Database Volume 2.xlsx

"9,10-dihydrophenanthrene",C1CC2=CC=CC=C2C3=CC=CC=C31,776-35-2,C14H12,Aromatics,,,952.2,Detailed YSI Database Volume 2.xlsx

"9,10-dimethyloctadecane",CCCCCCCCC(C)C(C)CCCCCCCC,68649-11-6,C20H42,iso-Alkanes,60,1-s2.0-S0016236121013168-mmc2.xlsx,,

"9,10-dipropyloctadecane",,0,C24H50,iso-Alkanes,47,1-s2.0-S0016236121013168-mmc2.xlsx,,

"9,10dimethyloctadecane",CCCCCCCCC(C)C(C)CCCCCCCC,68649-11-6,,,60,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"9,10dipropyloctadecane",CCCCCCCCC(CCC)C(CCC)CCCCCCCC,,,,47,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

9-heptylheptadecane,CCCCCCCCC(CCCCCCC)CCCCCCCC,0,C24H50,iso-Alkanes,88,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

9-methyl-9heptadecene,CCCCCCCCC(C)=CCCCCCCC,,,,66,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

9-methylanthracene,CC1=C2C=CC=CC2=CC3=CC=CC=C13,779-02-2,C15H12,Aromatics,,,1182.1,Detailed YSI Database Volume 2.xlsx

9-methylheptadecane,CCCCCCCCC(C)CCCCCCCC,18869-72-2,C18H38 ,iso-Alkanes,66,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"Acetic acid, methyl ester",CC(=O)OC,,,,19.5,NSEI.xlsx,,

Acetonitrile,CC#N,75-05-8,,,,,1.029,Expanded YSI database.csv

Acrolein diethyl acetal,CCOC(C=C)OCC,3054-95-3,,,,,26.6,Expanded YSI database.csv

Acrolein dimethyl acetal,COC(C=C)OC,6044-68-4,,,,,15.5,Expanded YSI database.csv

Acrylonitrile,C=CC#N,107-13-1,,,,,12.856,Expanded YSI database.csv

Aniline,C1=CC=C(C=C1)N,62-53-3,,,,,84.569,Expanded YSI database.csv

Azetidine,C1CNC1,503-29-7,,,,,6.102,Expanded YSI database.csv

BENZOPHENONE,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,119-61-9,C13H10O,Ketones,,,319.8,1-s2.0-S0016236121013168-mmc2.xlsx

Benzene,C1=CC=CC=C1,,,,14.3,NSEI.xlsx,,

Benzeneethanol,C1=CC=C(C=C1)CCO,,,,8,NSEI.xlsx,,

Bisabolene,CC1=CCC(=C(C)CCC=C(C)C)CC1,0,C15H24,Alkenes,32,1-s2.0-S0016236121013168-mmc2.xlsx,,

Butanal,CCCC=O,,,,41.1,Chen 2024.xlsx,17.6,Chen 2024.xlsx

Butane,CCCC,,,,20.6,Chen 2024.xlsx,,

"Butanoic Acid, butyl ester",CCCCOC(=O)CCC,,,,17.8,NSEI.xlsx,,

"Butanoic acid, hexyl ester",CCCCCCOC(=O)CCC,,,,29.19,NSEI.xlsx,,

Butryonitrile,CCCC#N,109-74-0,,,,,15.775,Expanded YSI database.csv

Butyl Acetate,CCCCOC(=O)C,,,,,,36,Chen 2024.xlsx

Butyl Linolenate,,38370-68-2,C22H38O2,Unsaturated esters,29,1-s2.0-S0016236121013168-mmc2.xlsx,,

Butyl linoleate,CCCCCC=CCC=CCCCCCCCC(=O)OCCCC,2634-45-9,C22H40O2,Unsaturated esters,54,1-s2.0-S0016236121013168-mmc2.xlsx,,

Butyl propanoate,CCCCOC(=O)CC,,,,,,43.3,Chen 2024.xlsx

Butyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCCCC,123-95-5,C22H44O2,Saturated esters,93,1-s2.0-S0016236121013168-mmc2.xlsx,,

Butylbenzene,CCCCC1=CC=CC=C1,,,,12,NSEI.xlsx,,

Butylcyclohexane,CCCCC1CCCCC1,,,,47.6,NSEI.xlsx,,

C10 (3-ethyl-4-methylheptane),CCCC(C)C(CC)CC,,,linear alkanes,,,67.6,Expanded YSI database.csv

C18 (5-butyl-6-propylundecane),CCCCCC(CCC)C(CCCC)CCCC,,,linear alkanes,,,121.8,Expanded YSI database.csv

C22 (7-butyl-6-pentyltridecane),CCCCCCC(CCCC)C(CCCCC)CCCCC,,,linear alkanes,,,133.1,Expanded YSI database.csv

"Carbonic acid, dimethyl ester",COC(=O)OC,,,,35.5,NSEI.xlsx,,

Cis-decalin,C1CCC2CCCCC2C1,,,,,,105.5,Chen 2024.xlsx

Cycloheptanone,C1CCCC(=O)CC1,,,,22.5,Chen 2024.xlsx,,

Cyclohexane,C1CCCCC1,,,,13,NSEI.xlsx,,

Cyclohexanol,C1CCC(CC1)O,,,,16.3,NSEI.xlsx,,

Cyclohexanone,C1CCC(=O)CC1,,,,10.4,NSEI.xlsx,34.3,Chen 2024.xlsx

Cyclohexene,C1CCC=CC1,110-83-8,,,18.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

Cyclopentanol,C1CCC(C1)O,,,,9.8,Chen 2024.xlsx,,

Cyclopentanone,C1CCC(=O)C1,,,,9,NSEI.xlsx,22,Chen 2024.xlsx

DELTA-DECALACTONE,CCCCCC1CCCC(=O)O1,,,,48.6,Chen 2024.xlsx,,

"DL-1,2-isopropylideneglycerol",CC1(OCC(O1)CO)C,100-79-8,,,,,18.7,Expanded YSI database.csv

Decanal,CCCCCCCCCC=O,,,,,,52.8,Chen 2024.xlsx

Decane,CCCCCCCCCC,,,,66,NSEI.xlsx,,

Decanoic Acid,CCCCCCCCCC(=O)O,334-48-5,C10H20O2,Carboxylic acids,48,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decanoic acid methyl ester,CCCCCCCCCC(=O)OC,,,,52,NSEI.xlsx,,

Decyl Valerate,CCCCCCCCCCOC(=O)CCCC,06/12/5454,C15H30O2,Saturated esters,61,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decyl acetate,CCCCCCCCCCOC(=O)C,112-17-4,C12H24O2,Saturated esters,62,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decyl decanoate,CCCCCCCCCCOC(=O)CCCCCCCCC,1654-86-0,C20H40O2,Saturated esters,81,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decyl laurate,CCCCCCCCCCCC(=O)OCCCCCCCCCC,36528-28-6,C22H44O2,Saturated esters,84,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCCCC,41927-71-3,C24H48O2,Saturated esters,72,1-s2.0-S0016236121013168-mmc2.xlsx,,

Decyl palmitate,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC,42232-27-9,C26H52O2,Saturated esters,91,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibenzyl ether,C1=CC=C(C=C1)COCC2=CC=CC=C2,,,,8.1,Chen 2024.xlsx,,

Dibutoxymethane,CCCCOCOCCCC,2568-90-3,C9H20O2,Acyclic ethers,74,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl Adipate,CCCCOC(=O)CCCCC(=O)OCCCC,105-99-7,C14H26O4,Saturated esters,81,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl Malonate,CCCCOC(=O)CC(=O)OCCCC,1190-39-2,C11H20O4,Saturated esters,21,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl Phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,84-74-2,C16H22O4,Saturated esters,38,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl fumarate,CCCCOC(=O)C=CC(=O)OCCCC,105-75-9,C12H20O4,Unsaturated esters,23,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl maleate,CCCCOC(=O)C=CC(=O)OCCCC,105-76-0,C12H20O4,Unsaturated esters,29,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dibutyl succinate,CCCCOC(=O)CCC(=O)OCCCC,141-03-7,C12H22O4,Saturated esters,13,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethyl Adipate,CCOC(=O)CCCCC(=O)OCC,141-28-6,C10H18O4,Saturated esters,15,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethyl Azelate,CCOC(=O)CCCCCCCC(=O)OCC,624-17-9,C13H24O4,Saturated esters,47,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethyl oxalate,CCOC(=O)C(=O)OCC,95-92-1,C6H10O4,Saturated esters,21,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethyl sebacate,CCOC(=O)CCCCCCCCC(=O)OCC,110-40-7,C14H26O4,Saturated esters,47,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethyl succinate,CCOC(=O)CCC(=O)OCC,123-25-1,C8H14O4,Saturated esters,21,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethylene glycol diethyl ether,CCOCCOCCOCC,112-36-7,C8H18O3,Acyclic ethers,151,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diethylene glycol dimethyl ether,COCCOCCOC,,,,170,Chen 2024.xlsx,16.1,Chen 2024.xlsx

Diethylene glycol monomethyl ether,COCCOCCO,,,,38.3,Chen 2024.xlsx,15,Chen 2024.xlsx

Dihexyl phthalate,CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC,84-75-3,C20H30O4,Saturated esters,48,1-s2.0-S0016236121013168-mmc2.xlsx,,

Diisobutylene,CC(=C)CC(C)(C)C,,,,8.5,Chen 2024.xlsx,68.5,Chen 2024.xlsx

Diisopropylamine,CC(C)NC(C)C,108-18-9,,,,,32.007,Expanded YSI database.csv

Dimethoxymethane,COCOC,,,,29,NSEI.xlsx,10.9,Chen 2024.xlsx

Dimethoxymethylbenzene,COC(C1=CC=CC=C1)OC,,,,10.4,NSEI.xlsx,,

Dimethyl Azelate,COC(=O)CCCCCCCC(=O)OC,1732-10-1,C11H20O4,Saturated esters,24,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dimethyl adipate,COC(=O)CCCCC(=O)OC,627-93-0,C8H14O4,Saturated esters,5,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dimethyl ether,COC,,,,55,Chen 2024.xlsx,,

Dimethyl malonate,COC(=O)CC(=O)OC,108-59-8,C5H8O4,Saturated esters,15,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dimethyl phthalate,COC(=O)C1=CC=CC=C1C(=O)OC,131-11-3,C10H10O4,Saturated esters,19,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dioctyl adipate,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,123-79-5,C22H42O4,Saturated esters,89,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dipentyl ether,CCCCCOCCCCC,,,,111,Chen 2024.xlsx,,

Dipropylamine,CCCNCCC,142-84-7,,,,,22.455,Expanded YSI database.csv

Docosahexaenoic acid methyl ester,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC,2566-90-7,C23H34O2,Unsaturated esters,24.35,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dodecane,CCCCCCCCCCCC,,,,73.5,NSEI.xlsx,,

Dodecyl Benzene,,,,,51,Chen 2024.xlsx,,

Dodecyl acetate,CCCCCCCCCCCCOC(=O)C,112-66-3,C14H28O2,Saturated esters,77,1-s2.0-S0016236121013168-mmc2.xlsx,,

Dodecyl valerate,CCCCCCCCCCCCOC(=O)CCCC,0,C17H34O2 ,Saturated esters,67,1-s2.0-S0016236121013168-mmc2.xlsx,,

"Ethyl 3,3-dimethylacrylate",CCOC(=O)C=C(C)C,,,,,,39.5,Chen 2024.xlsx

Ethyl Formate,CCOC=O,,,,,,9.2,Chen 2024.xlsx

Ethyl Laurate,CCCCCCCCCCCC(=O)OCC,106-33-2,C14H28O2,Saturated esters,73,1-s2.0-S0016236121013168-mmc2.xlsx,,

Ethyl acrylate,CCOC(=O)C=C,,,,,,22,Chen 2024.xlsx

Ethyl butanoate,CCCC(=O)OCC,,,,,,25.5,Chen 2024.xlsx

Ethyl ethanoate,CCOC(=O)C,,,,,,13.4,Chen 2024.xlsx

Ethyl hexanoate,CCCCCC(=O)OCC,,,,27.5,Chen 2024.xlsx,,

Ethyl linolenate,CCC=CCC=CCC=CCCCCCCCC(=O)OCC,1191-41-9,C20H34O2,Unsaturated esters,27,1-s2.0-S0016236121013168-mmc2.xlsx,,

Ethyl methacrylate,CCOC(=O)C(=C)C,,,,,,25.4,Chen 2024.xlsx

Ethyl octanoate,CCCCCCCC(=O)OCC,,,,42.2,Chen 2024.xlsx,,

Ethyl propanoate,CCC(=O)OCC,,,,,,20.3,Chen 2024.xlsx

Ethylbenzene,CCC1=CC=CC=C1,,,,6.3,NSEI.xlsx,,

Furan,C1=COC=C1,,,,7,NSEI.xlsx,,

Furfural,C1=COC(=C1)C=O,,,,13.9,Chen 2024.xlsx,,

Heptadecane,CCCCCCCCCCCCCCCCC,,,,105,NSEI.xlsx,,

Heptanal,CCCCCCC=O,,,,,,33.8,Chen 2024.xlsx

Heptane,CCCCCCC,,,,53.8,NSEI.xlsx,,

Hexadecane,CCCCCCCCCCCCCCCC,,,,100,NSEI.xlsx,,

"Hexadecanoic acid, ethyl ester",CCCCCCCCCCCCCCCC(=O)OCC,,,,93,NSEI.xlsx,,

"Hexadecanoic acid, methyl ester",CCCCCCCCCCCCCCCC(=O)OC,,,,74.3,NSEI.xlsx,,

Hexadecyl Valerate,,0,C21H42O2,Saturated esters,70,1-s2.0-S0016236121013168-mmc2.xlsx,,

Hexadecyl dodecanoate,CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC,20834-06-4,C28H56O2,Saturated esters,88,1-s2.0-S0016236121013168-mmc2.xlsx,,

Hexanal,CCCCCC=O,,,,75.2,Chen 2024.xlsx,26.7,Chen 2024.xlsx

"Hexanal, 2-ethyl-",CCCCC(CC)C=O,,,,,,36.6,Chen 2024.xlsx

"Hexanal, 3,5,5-trimethyl-",CC(CC=O)CC(C)(C)C,,,,,,62.3,Chen 2024.xlsx

"Hexanoic acid, butyl ester",CCCCCC(=O)OCCCC,,,,30.64,NSEI.xlsx,,

"Hexanoic acid, ethyl ester",CCCCCC(=O)OCC,,,,28.3,NSEI.xlsx,,

"Hexanoic acid, hexyl ester",CCCCCCOC(=O)CCCCC,,,,40.17,NSEI.xlsx,,

"Hexanoic acid, methyl ester",CCCCCC(=O)OC,,,,24,NSEI.xlsx,,

Hexyl Myristate,CCCCCCCCCCCCCC(=O)OCCCCCC,42231-99-2,C20H40O2,Saturated esters,72,1-s2.0-S0016236121013168-mmc2.xlsx,,

Hexyl acetate,CCCCCCOC(=O)C,,,,34,NSEI.xlsx,,

Hexyl laurate,CCCCCCCCCCCC(=O)OCCCCCC,34316-64-8,C18H36O2,Saturated esters,74,1-s2.0-S0016236121013168-mmc2.xlsx,,

Hexylamine,CCCCCCN,111-26-2,,,,,26.631,Expanded YSI database.csv

Indane,C1CC2=CC=CC=C2C1,496-11-7,C9H10 ,Aromatics,8.6,1-s2.0-S0016236121013168-mmc2.xlsx,439.5,1-s2.0-S0016236121013168-mmc2.xlsx

Isopropenylbenzene,CC(=C)C1=CC=CC=C1,,,,,,286.4,Chen 2024.xlsx

Isopropyl ethanoate,CC(C)OC(=O)C,,,,,,23.7,Chen 2024.xlsx

Isopropyl nitrate,CC(C)O[N+](=O)[O-],1712-64-7,,,,,1.053,Expanded YSI database.csv

Lauryl laurate,CCCCCCCCCCCCOC(=O)CCCCCCCCCCC,13945-76-1,C24H48O2,Saturated esters,85,1-s2.0-S0016236121013168-mmc2.xlsx,,

Lauryl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC,2040-64-4,C26H52O2,Saturated esters,74,1-s2.0-S0016236121013168-mmc2.xlsx,,

Linoleic acid,CCCCCC=CCC=CCCCCCCCC(=O)O,60-33-3,C18H32O2,Carboxylic acids,31,1-s2.0-S0016236121013168-mmc2.xlsx,,

Linolenic Acid,CCC=CCC=CCC=CCCCCCCCC(=O)O,463-40-1,C18H30O2,Carboxylic acids,29,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methoxy methane(PODE2),,628-90-0,C4H10O3,Acyclic ethers,63,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methoxybenzene,COC1=CC=CC=C1,,,,6.4,NSEI.xlsx,,

"Methyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate",CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC,28061-46-3,C23H34O2,Unsaturated esters,24.4,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methyl 2-methyl-2-propenoate,CC(=C)C(=O)OC,,,,,,29,Chen 2024.xlsx

Methyl arachidate,CCCCCCCCCCCCCCCCCCCC(=O)OC,1120-28-1,C21H42O2,Saturated esters,100,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methyl arachidonate,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC,2566-89-4,C21H34O2,Unsaturated esters,29.57,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methyl butanoate,CCCC(=O)OC,,,,6.4,Chen 2024.xlsx,18.6,Chen 2024.xlsx

"Methyl cis,cis,cis-9,12,15-octadecatrienoate",CCC=CCC=CCC=CCCCCCCCC(=O)OC,,,,23,NSEI.xlsx,,

Methyl cis-9-hexadecenoate,CCCCCCC=CCCCCCCCC(=O)OC,,,,57,NSEI.xlsx,,

Methyl dodecanoate,CCCCCCCCCCCC(=O)OC,,,,67,NSEI.xlsx,,

Methyl erucate,CCCCCCCCC=CCCCCCCCCCCCC(=O)OC,1120-34-9,C23H44O2,Unsaturated esters,74.2,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methyl gamma-linolenate,CCCCCC=CCC=CCC=CCCCCC(=O)OC,16326-32-2,C19H32O2 ,Unsaturated esters,29.2,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methyl hexanoate,CCCCCC(=O)OC,,,,18,Chen 2024.xlsx,26.7,Chen 2024.xlsx

Methyl pentanoate,CCCCC(=O)OC,,,,13.3,Chen 2024.xlsx,22.3,Chen 2024.xlsx

Methyl propanoate,CCC(=O)OC,,,,,,15,Chen 2024.xlsx

Methyl propyl ether,CCCOC,,,,,,18,Chen 2024.xlsx

Methyl tiglate,CC=C(C)C(=O)OC,,,,,,38,Chen 2024.xlsx

Methyl trimethylacetate,CC(C)(C)C(=O)OC,,,,,,30.8,Chen 2024.xlsx

Methyl-9-decenoate,COC(=O)CCCCCCCC=C,25601-41-6,C11H20O2,Unsaturated esters,38.3,1-s2.0-S0016236121013168-mmc2.xlsx,,

Methylbenzene,CC1=CC=CC=C1,,,,6,NSEI.xlsx,,

Methylbutanoate,,,,,6.4,NSEI.xlsx,,

Methylcyclohexane,CC1CCCCC1,,,,23,NSEI.xlsx,,

Methylcyclopentane,CC1CCCC1,,,,17,NSEI.xlsx,,

Morpholine,C1COCCN1,110-91-8,,,,,8.768,Expanded YSI database.csv

"N,N-diethylethanamine",CCN(CC)CC,121-44-8,,saturated amine,,,25.5,Expanded YSI database.csv

"N,N-dimethylacetamide",CC(=O)N(C)C,127-19-5,,,,,9.689,Expanded YSI database.csv

"N,N-dimethylallylamine",CN(C)CC=C,2155-94-4,,,,,34.61,Expanded YSI database.csv

"N,N-dimethylbutylamine",CCCCN(C)C,927-62-8,,saturated amine,,,26.1,Expanded YSI database.csv

"N,N-dimethylformamide",CN(C)C=O,68-12-2,,,,,6.55,Expanded YSI database.csv

N-(1-pentyl)formamide,CCCCCNC=O,2591-79-9,,,,,19.138,Expanded YSI database.csv

N-(phenethyl)formamide,C1=CC=C(C=C1)CCNC=O,23069-99-0,,,,,216.783,Expanded YSI database.csv

N-Butylcyclohexane,CCCCC1CCCCC1,,,,47.6,Chen 2024.xlsx,76.8,Chen 2024.xlsx

N-Dodecylbenzene,CCCCCCCCCCCCC1=CC=CC=C1,,,,,,304.1,Chen 2024.xlsx

N-benzylmethylamine,CNCC1=CC=CC=C1,103-67-3,,,,,193.046,Expanded YSI database.csv

N-butylaniline,CCCCNC1=CC=CC=C1,1126-78-9,,,,,124.486,Expanded YSI database.csv

N-eicosane,CCCCCCCCCCCCCCCCCCCC,,,,112,Chen 2024.xlsx,,

N-ethylaniline,CCNC1=CC=CC=C1,103-69-5,,,,,110.812,Expanded YSI database.csv

N-ethylbutylamine,CCCCNCC,13360-63-9,,saturated amine,,,22.1,Expanded YSI database.csv

N-ethylformamide,CCNC=O,627-45-2,,,,,4.309,Expanded YSI database.csv

N-heptadecane,CCCCCCCCCCCCCCCCC,,,,105,Chen 2024.xlsx,,

N-hexadecane,CCCCCCCCCCCCCCCC,,,,100,Chen 2024.xlsx,,

N-isopropylmethylamine,CC(C)NC,4747-21-1,,,,,18.105,Expanded YSI database.csv

N-methylallylamine,CNCC=C,627-37-2,,unsaturated amine,,,25.3,Expanded YSI database.csv

N-methylaniline,CNC1=CC=CC=C1,100-61-8,,,,,104.171,Expanded YSI database.csv

N-methylpropionamide,CCC(=O)NC,1187-58-2,,,,,7.023,Expanded YSI database.csv

N-nonadecane,CCCCCCCCCCCCCCCCCCC,,,,110,Chen 2024.xlsx,,

N-octadecane,CCCCCCCCCCCCCCCCCC,,,,108.3,Chen 2024.xlsx,,

N-pentadecane,CCCCCCCCCCCCCCC,,,,98,Chen 2024.xlsx,,

N-propylcyclopentane,CCCC1CCCC1,,,,37,Chen 2024.xlsx,,

N-tetradecane,CCCCCCCCCCCCCC,,,,96.1,Chen 2024.xlsx,,

N-tridecane,CCCCCCCCCCCCC,,,,90,Chen 2024.xlsx,,

"Naphthalene, 1-butyl",,1634-09-9,C14H16,Aromatics,6,1-s2.0-S0016236121013168-mmc2.xlsx,,

Nitrobenzene,C1=CC=C(C=C1)[N+](=O)[O-],98-95-3,,,,,98.946,Expanded YSI database.csv

Nonane,CCCCCCCCC,,,,61,NSEI.xlsx,,

Nonyl aldehyde,CCCCCCCCC=O,,,,,,43.7,Chen 2024.xlsx

Octadecane,CCCCCCCCCCCCCCCCCC,,,,103,NSEI.xlsx,,

Octadecanoic Acid,CCCCCCCCCCCCCCCCCC(=O)O,57-11-4,C18H36O2,Carboxylic acids,62,1-s2.0-S0016236121013168-mmc2.xlsx,,

"Octadecanoic acid, ethyl ester",CCCCCCCCCCCCCCCCCC(=O)OCC,,,,76.8,NSEI.xlsx,,

"Octadecanoic acid, methyl ester",CCCCCCCCCCCCCCCCCC(=O)OC,,,,80,NSEI.xlsx,,

Octadecyl acetate,CCCCCCCCCCCCCCCCCCOC(=O)C,822-23-1,C20H40O2,Saturated esters,90,1-s2.0-S0016236121013168-mmc2.xlsx,,

Octanal,CCCCCCCC=O,,,,80.5,Chen 2024.xlsx,37.5,Chen 2024.xlsx

Octane,CCCCCCCC,,,,58.2,NSEI.xlsx,,

Octyl Valerate,CCCCCCCCOC(=O)CCCC,5451-85-4,C13H26O2,Saturated esters,49,1-s2.0-S0016236121013168-mmc2.xlsx,,

Octyl laurate,CCCCCCCCCCCC(=O)OCCCCCCCC,5303-24-2,C20H40O2,Saturated esters,84,1-s2.0-S0016236121013168-mmc2.xlsx,,

Octyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCC,16260-26-7,C22H44O2,Saturated esters,71,1-s2.0-S0016236121013168-mmc2.xlsx,,

Oleic acid,CCCCCCCCC=CCCCCCCCC(=O)O,112-80-1,C18H34O2,Carboxylic acids,46,1-s2.0-S0016236121013168-mmc2.xlsx,,

"Oxetane 1 (2,2-dibutyloxetane)",CCCCC1(CCCC)CCO1,,,oxetanes,,,74.7,Expanded YSI database.csv

Oxetane 2 (2-hexyloxetane),CCCCCCC1CCO1,,,oxetanes,,,52.7,Expanded YSI database.csv

Oxetane 3 (2-octyloxetane),CCCCCCCCC1CCO1,,,oxetanes,,,67.1,Expanded YSI database.csv

Oxetane 4 (2-methyl-2-nonyloxetane),CCCCCCCCCC1(C)CCO1,,,oxetanes,,,90.2,Expanded YSI database.csv

"Oxetane 8 (3,3-dibutyloxetane)",CCCCC1(CCCC)COC1,,,oxetanes,,,89.3,Expanded YSI database.csv

Oxetane A (2-decyloxetane),CCCCCCCCCCC1CCO1,,,oxetanes,,,78.9,Expanded YSI database.csv

Oxetane B (2-ethyl-2-hexyloxetane),CCCCCCC1(CC)CCO1,,,oxetanes,,,73.2,Expanded YSI database.csv

Oxetane C (2-pentyl-2-propyloxetane),CCCCCC1(CCC)CCO1,,,oxetanes,,,87.5,Expanded YSI database.csv

Pentadecane,CCCCCCCCCCCCCCC,,,,96.5,NSEI.xlsx,,

Pentan-1-ol,CCCCCO,,,,18.2,NSEI.xlsx,,

Pentanal,CCCCC=O,,,,62.2,Chen 2024.xlsx,21.1,Chen 2024.xlsx

Pentanoic acid pentyl ester,CCCCCOC(=O)CCCC,,,,30,NSEI.xlsx,,

"Pentanoic acid, methyl ester",CCCCC(=O)OC,,,,13.3,NSEI.xlsx,,

Piperidine,C1CCNCC1,110-89-4,,,,,23.056,Expanded YSI database.csv

Propanal,CCC=O,,,,,,13.9,Chen 2024.xlsx

Propanenitrile,CCC#N,107-12-0,,,,,11.405,Expanded YSI database.csv

Propargylamine,C#CCN,2450-71-7,,,,,25.354,Expanded YSI database.csv

Propyl butanoate,CCCC(=O)OCCC,,,,,,37.3,Chen 2024.xlsx

Propyl ethanoate,CCCOC(=O)C,,,,,,24.4,Chen 2024.xlsx

Propyl myristate,CCCCCCCCCCCCCC(=O)OCCC,14303-70-9,C17H34O2,Saturated esters,71,1-s2.0-S0016236121013168-mmc2.xlsx,,

Propylcyclohexane,CCCC1CCCCC1,,,,44.23,NSEI.xlsx,,

Pyridazine,C1=CC=NN=C1,289-80-5,,,,,15.439,Expanded YSI database.csv

Pyridine,C1=CC=NC=C1,110-86-1,,,,,34.632,Expanded YSI database.csv

Pyrrole,C1=CNC=C1,109-97-7,,,,,22.915,Expanded YSI database.csv

Pyrrolidine,C1CCNC1,123-75-1,,,,,13.843,Expanded YSI database.csv

R-carvone,CC1=CCC(CC1=O)C(=C)C,6485-40-1,,terpenes,,,127.687,Expanded YSI database.csv

R-limonene,CC(=C)C1CCC2(OC(C1)OO2)C,5989-27-5,,terpenes,,,137.325,Expanded YSI database.csv

S-carvone,CC1=CCC(CC1=O)C(=C)C,2244-16-8,,terpenes,,,126.424,Expanded YSI database.csv

Sec-Butylcyclohexane,CCC(C)C1CCCCC1,07/01/7058,C10H20,Cycloalkanes,35.1,1-s2.0-S0016236121013168-mmc2.xlsx,,

TR-1-069 (5-(4-methylpentyl)octahydro-1H-indene),CC(C)CCCC1CCC2CCCC2C1,,,cyclic alkanes,,,155.4,Expanded YSI database.csv

TR-1-277 (1-ethyl-4-(4-methylpentyl)cyclohexane),CCC1CCC(CCCC(C)C)CC1,,,cyclic alkanes,,,130.7,Expanded YSI database.csv

"TR-CMPD-6 (1,2-dimethyl-4-(4-methylpentyl)cyclohexane)",CC(C)CCCC1CCC(C)C(C)C1,,,cyclic alkanes,,,157.9,Expanded YSI database.csv

Tert-Amyl methyl ether,CCC(C)(C)OC,994-05-8,C6H14O,Acyclic ethers,,,38.1,1-s2.0-S0016236121013168-mmc2.xlsx

"Tetradecanoic acid, ethyl ester",CCCCCCCCCCCCCC(=O)OCC,,,,66.9,NSEI.xlsx,,

Tetradecyl Valerate,,0,C19H38O2,Saturated esters,68,1-s2.0-S0016236121013168-mmc2.xlsx,,

Tetradecyl acetate,CCCCCCCCCCCCCCOC(=O)C,638-59-5,C16H32O2 ,Saturated esters,81,1-s2.0-S0016236121013168-mmc2.xlsx,,

Tetrahydro-2- furanmethanol,,,,,17.9,NSEI.xlsx,,

Trans-4-Octene,CCCC=CCCC,,,,,,59.8,Chen 2024.xlsx

Tridecane,CCCCCCCCCCCCC,,,,89.5,NSEI.xlsx,,

Triethylene glycol dimethyl ether,COCCOCCOCCOC,112-49-2,C8H18O4,Acyclic ethers,120,1-s2.0-S0016236121013168-mmc2.xlsx,,

Valeronitrile,CCCCC#N,110-59-8,,,,,21.658,Expanded YSI database.csv

Vinyl cyclohexane,C=CC1CCCCC1,695-12-5,C8H16,Cyclic alkenes,38,1-s2.0-S0016236121013168-mmc2.xlsx,,

[2- (2- methoxymethylethoxy) methylethoxy] -propanol,,,,,94.69,NSEI.xlsx,,

acenaphthene,C1CC2=CC=CC3=C2C1=CC=C3,83-32-9,C12H10,Aromatics,,,805.8,Detailed YSI Database Volume 2.xlsx

allylamine,C=CCN,107-11-9,,,,,30.791,Expanded YSI database.csv

alpha-n-Propyldecalin,CCCC1CCCC2C1CCCC2,91972-45-1,C13H24,Cycloalkanes,35,1-s2.0-S0016236121013168-mmc2.xlsx,,

anisole,COC1=CC=CC=C1,100-66-3,C7H8O ,Acyclic ethers,6.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",111,Expanded YSI database.csv

anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,120-12-7,C14H10,Aromatics,,,962.6,Detailed YSI Database Volume 2.xlsx

azulene,C1=CC=C2C=CC=C2C=C1,275-51-4,C10H8,Cyclic alkenes,,,492.3,Detailed YSI Database Volume 2.xlsx

benzaldehyde,C1=CC=C(C=C1)C=O,100-52-7,,,,,119,Expanded YSI database.csv

benzaldehyde dimethyl acetal,COC(C1=CC=CC=C1)OC,1125-88-8,C9H12O2 ,Acyclic ethers,10.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

benzene,C1=CC=CC=C1,71-43-2,C6H6,Aromatics,4.825,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",100.3,Detailed YSI Database Volume 2.xlsx

benzophenone imine,C1=CC=C(C=C1)C(=N)C2=CC=CC=C2,1013-88-3,,,,,447.571,Expanded YSI database.csv

benzyl alcohol,C1=CC=C(C=C1)CO,100-51-6,,,,,189,Expanded YSI database.csv

benzyl methyl ether,COCC1=CC=CC=C1,538-86-3,,,,,202,Expanded YSI database.csv

benzylamine,C1=CC=C(C=C1)CN,100-46-9,,,,,196.821,Expanded YSI database.csv

bibenzyl,C1=CC=C(C=C1)CCC2=CC=CC=C2,103-29-7,C14H14,aromatic,,,471.4,Detailed YSI Database Volume 2.xlsx

bicyclohexyl,C1CCC(CC1)C2CCCCC2,92-51-3,C12H22,Cycloalkanes,50,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",100.3,Detailed YSI Database Volume 2.xlsx

biphenyl,C1=CC=C(C=C1)C2=CC=CC=C2,92-52-4,C12H10,Aromatics,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",612.5,Detailed YSI Database Volume 2.xlsx

bisabolene,CC1=CCC(=C(C)CCC=C(C)C)CC1,495-62-5,C15H24,Cycloalkanes,32.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

bromobenzene,C1=CC=C(C=C1)Br,108-86-1,C6H5Br,aromatic,,,137.4,Detailed YSI Database Volume 2.xlsx

butan-2-ylbenzene,CCC(C)C1=CC=CC=C1,,,,,,199.1,Chen 2024.xlsx

butanal,CCCC=O,123-72-8,C4H8O,Aldehydes,41.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",17.6,Detailed YSI Database Volume 2.xlsx

butyl acetate,CCCCOC(=O)C,123-86-4,C6H12O2,Saturated esters,,,36,Detailed YSI Database Volume 2.xlsx

butyl butanoate,CCCCOC(=O)CCC,109-21-7,C8H16O2,Saturated esters,17.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl decanoate,CCCCCCCCCC(=O)OCCCC,30673-36-0,C14H28O2 ,Saturated esters,58.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",82.6,Expanded YSI database.csv

butyl formate,CCCCOC=O,592-84-7,C5H10O2,Saturated esters,,,31,Detailed YSI Database Volume 2.xlsx

butyl hexanoate,CCCCCC(=O)OCCCC,626-82-4,C10H20O2 ,Saturated esters,31,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl laurate,CCCCCCCCCCCC(=O)OCCCC,106-18-3,C16H32O2 ,Saturated esters,73,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl levulinate,CCCCOC(=O)CCC(=O)C,2052-15-5,C9H16O3,Polyfunctionals,14.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl linoleate,CCCCCC=CCC=CCCCCCCCC(=O)OCCCC,2634-45-9,,,54,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl linolenate,CCCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,38370-68-2,,,35.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl myristate,CCCCCCCCCCCCCC(=O)OCCCC,110-36-1,C18H36O2 ,Saturated esters,71.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl octanoate,CCCCCCCC(=O)OCCCC,589-75-3,C12H24O2 ,Saturated esters,39.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCCCC,142-77-8,C22H42O2,Unsaturated esters,74.66666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl palmitate,CCCCCCCCCCCCCCCC(=O)OCCCC,111-06-8,C20H40O2,Saturated esters,89.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl pentanoate,CCCCC(=O)OCCCC,591-68-4,,,23.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl propionate,CCCCOC(=O)CC,590-01-2,C7H14O2,Saturated esters,,,43.3,Detailed YSI Database Volume 2.xlsx

butyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCCCC,123-95-5,,,86.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butyl valerate,CCCCC(=O)OCCCC,591-68-4,C9H18O2,Saturated esters,23.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

butyladamantane,CCCCC12CC3CC(C1)CC(C3)C2,14449-41-3,,,49.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

butylcyclohexane,CCCCC1CCCCC1,1678-93-9,C10H20,cyclic alkanes,,,76.8,Detailed YSI Database Volume 2.xlsx

butyric acid,CCCC(=O)O,107-92-6,C4H8O2,Carboxylic acids,,,18.1,Detailed YSI Database Volume 2.xlsx

carvacrol,CC1=C(C=C(C=C1)C(C)C)O,499-75-2,,terpenes,,,193.1,Expanded YSI database.csv

caryophyllene,CC1=CCCC(=C)C2CC(C2CC1)(C)C,87-44-5,,,29,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

chlorobenzene,C1=CC=C(C=C1)Cl,108-90-7,C6H5Cl,aromatic,,,128,Detailed YSI Database Volume 2.xlsx

cis + trans decahydronaphthalene,C1CCC2CCCCC2C1,91-17-8,C10H18,aromatic,,,105.5,Detailed YSI Database Volume 2.xlsx

"cis 1,2-dimethylcyclohexane",C[C@H]1CCCC[C@H]1C,04/01/2207,C8H16,cyclic alkanes,,,65.2,Detailed YSI Database Volume 2.xlsx

"cis 1,2-diphenylethylene",C(=C\c1ccccc1)\c1ccccc1,645-49-8,C14H12,Aromatics,,,602,Detailed YSI Database Volume 2.xlsx

cis 2-heptene,C/C=C\CCCC,6443-92-1,C7H14,alkenes,,,50.8,Detailed YSI Database Volume 2.xlsx

cis 2-hexene,C/C=C\CCC,7688-21-3,C6H12,alkenes,,,44.7,Detailed YSI Database Volume 2.xlsx

cis 2-pentene,CCC=CC,627-20-3,C5H10,alkenes,,,39.8,Detailed YSI Database Volume 2.xlsx

cis 4-methyl-2-pentene,C/C=C\C(C)C,691-38-3,C6H12,alkenes,,,54.1,Detailed YSI Database Volume 2.xlsx

cis-2-heptene,CCCCC=CC,14686-13-6,C7H14,Alkenes,44,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",50.8,1-s2.0-S0016236121013168-mmc2.xlsx

cis-2-hexene,CCCC=CC,7688-21-3,C6H12,Alkenes,,,44.7,1-s2.0-S0016236121013168-mmc2.xlsx

cis-2-pentene,CCC=CC,627-20-3,C5H10,Alkenes,,,39.8,1-s2.0-S0016236121013168-mmc2.xlsx

cis-3-octene,CCCCC=CCC,14850-22-7,C8H16 ,Alkenes,38.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",58.8,Chen 2024.xlsx

cis-4-methyl-2-pentene,CC=CC(C)C,691-38-3,C6H12,Alkenes,,,54.1,1-s2.0-S0016236121013168-mmc2.xlsx

cis-decalin,C1CCC2CCCCC2C1,91-17-8,,,40.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

citronellal,CC(CCC=C(C)C)CC=O,106-23-0,,terpenes,,,85.6,Expanded YSI database.csv

cyanobenzene,C1=CC=C(C=C1)C#N,100-47-0,C7H5N,aromatic,,,115,Detailed YSI Database Volume 2.xlsx

cycloheptane,C1CCCCCC1,291-64-5,C7H14,Cycloalkanes,,,50,Detailed YSI Database Volume 2.xlsx

cycloheptanone,C1CCCC(=O)CC1,502-42-1,C7H12O,Cyclic ketone,22.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

cycloheptene,C1CCC=CCC1,628-92-2,C7H12,Cyclic alkenes,,,78.84733464,Detailed YSI Database Volume 2.xlsx

cyclohexane,C1CCCCC1,110-82-7,C6H12,Cycloalkanes,19.95,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",42.7,Detailed YSI Database Volume 2.xlsx

cyclohexanol,C1CCC(CC1)O,108-93-0,C6H12O,Cycloalcohols,16.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",42.3,Detailed YSI Database Volume 2.xlsx

cyclohexanone,C1CCC(=O)CC1,108-94-1,C6H10O,Cyclic ketone,10.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",34.3,Detailed YSI Database Volume 2.xlsx

cyclohexene,C1CCC=CC1,110-83-8,C6H10,Cyclic alkenes,18.1,1-s2.0-S0016236121013168-mmc2.xlsx,62.2,Detailed YSI Database Volume 2.xlsx

cyclohexylbenzene,C1CCC(CC1)C2=CC=CC=C2,827-52-1,C12H16,Aromatics,,,377.3,Detailed YSI Database Volume 2.xlsx

cyclooctane,C1CCCCCCC1,292-64-8,C8H16,Cycloalkanes,22.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",57.7,Detailed YSI Database Volume 2.xlsx

cyclooctene,C1CCCC=CCC1,931-88-4,C8H14,Cyclic alkenes,,,77.73133222,Detailed YSI Database Volume 2.xlsx

cyclopenta[def]phenanthrene,C1C2=CC=CC3=C2C4=C(C=CC=C41)C=C3,203-64-5,C15H10,Aromatics,,,1312.8,Detailed YSI Database Volume 2.xlsx

cyclopentane,C1CCCC1,287-92-3,C5H10,Cycloalkanes,6.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",39.4,Detailed YSI Database Volume 2.xlsx

cyclopentanol,C1CCC(C1)O,96-41-3,C5H10O,Cycloalcohols,9.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

cyclopentanone,C1CCC(=O)C1,120-92-3,C5H8O,Cyclic ketone,9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",21.83809051,Detailed YSI Database Volume 2.xlsx

cyclopentene,C1CC=CC1,142-29-0,C5H8,Cyclic alkenes,20,1-s2.0-S0016236121013168-mmc2.xlsx,80.5,Detailed YSI Database Volume 2.xlsx

cyclopentyl methyl ether,COC1CCCC1,5614-37-9,C6H12O,Acyclic ethers,47.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",62.3,1-s2.0-S0016236121013168-mmc2.xlsx

cyclopropylbenzene,C1CC1C2=CC=CC=C2,873-49-4,C9H10,Aromatics,,,343.9,Detailed YSI Database Volume 2.xlsx

decalin,C1CCC2CCCCC2C1,91-17-8,,,46,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decanal,CCCCCCCCCC=O,112-31-2,C10H20O,Aldehydes,,,52.8,Detailed YSI Database Volume 2.xlsx

decanoic acid,CCCCCCCCCC(=O)O,334-48-5,,,48,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl acetate,CCCCCCCCCCOC(=O)C,112-17-4,,,62,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl caprate,CCCCCCCCCCOC(=O)CCCCCCCCC,1654-86-0,,,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl laurate,CCCCCCCCCCCC(=O)OCCCCCCCCCC,36528-28-6,,,84,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCCCC,41297-71-3,C24H48O2,Saturated esters,72,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl oleate,CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC,3687-46-5,C28H54O2,Unsaturated esters,88.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl palmitate,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC,42232-27-9,,,91,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

decyl valerate,CCCCCCCCCCOC(=O)CCCC,06/12/5454,,,61,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

di-n-octyltetralin,CCCCCCCCC1(CCCCCCCC)CCCc2ccccc12,,,,26,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibenzosuberane,C1CC2=CC=CC=C2CC3=CC=CC=C31,833-48-7,C15H14,Aromatics,,,1067.2,Detailed YSI Database Volume 2.xlsx

dibenzyl ether,C1=CC=C(C=C1)COCC2=CC=CC=C2,103-50-4,C14H14O ,Acyclic ethers,8.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutoxymethane,CCCCOCOCCCC,2568-90-3,,,74,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",47.7,Expanded YSI database.csv

dibutyl adipate,CCCCOC(=O)CCCCC(=O)OCCCC,105-99-7,,,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl azelate,CCCCOC(=O)CCCCCCCC(=O)OCCCC,2917-13-9,,,83,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl butanedioate,CCCCOC(=O)CCC(=O)OCCCC,141-03-7,,,21,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl ether,CCCCOCCCC,142-96-1,C8H18O,Acyclic ethers,115.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",38.7,Detailed YSI Database Volume 2.xlsx

dibutyl fumarate,CCCCOC(=O)C=CC(=O)OCCCC,105-75-9,,,23,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl maleate,CCCCOC(=O)C=CC(=O)OCCCC,105-76-0,,,28.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl malonate,CCCCOC(=O)CC(=O)OCCCC,1190-39-2,,,21,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutyl phthalate,CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,87-74-2,,,38,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dibutylamine,CCCCNCCCC,111-92-2,,,,,31.274,Expanded YSI database.csv

dicyclopentadiene,C1C=CC2C1C3CC2C=C3,77-73-6,C10H12,Cyclic alkenes,,,157.8,Detailed YSI Database Volume 2.xlsx

diethoxybutane,CCCC(OCC)OCC,3658-95-5,,,97,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethoxymethane,CCOCOCC,462-95-3,C5H12O2,Acyclic ethers,57.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",18.5,Detailed YSI Database Volume 2.xlsx

diethyl adipate,CCOC(=O)CCCCC(=O)OCC,141-28-6,,,15,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethyl azelate,CCOC(=O)CCCCCCCC(=O)OCC,624-17-9,,,47,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethyl butanedioate,CCOC(=O)CCC(=O)OCC,123-25-1,,,21,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethyl carbonate,CCOC(=O)OCC,105-58-8,C5H10O3,Carbonate ester,,,15.3,Detailed YSI Database Volume 2.xlsx

diethyl ether,CCOCC,60-29-7,C4H10O,Acyclic ethers,150,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",16.8,Detailed YSI Database Volume 2.xlsx

diethyl malonate,CCOC(=O)CC(=O)OCC,105-53-3,,,15,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethyl oxalate,CCOC(=O)C(=O)OCC,95-92-1,,,21,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethyl sebacate,CCOC(=O)CCCCCCCCC(=O)OCC,110-40-7,,,47,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diethylamine,CCNCC,109-89-7,,saturated amine,,,13.2,Expanded YSI database.csv

diethylene glycol,C(COCCO)O,111-46-6,,POME-related compounds,,,7.9,Expanded YSI database.csv

diethylene glycol diethyl ether,CCOCCOCCOCC,112-36-7,,POME-related compounds,,,17.7,Expanded YSI database.csv

diethylene glycol dimethyl ether,COCCOCCOC,111-96-6,C6H14O3,Acyclic ethers,170,1-s2.0-S0016236121013168-mmc2.xlsx,16.1,1-s2.0-S0016236121013168-mmc2.xlsx

diethylene glycol monomethyl ether,COCCOCCO,111-77-3,C5H12O3 ,Polyfunctionals,38.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",15,1-s2.0-S0016236121013168-mmc2.xlsx

diglyme,COCCOCCOC,111-96-6,C6H14O3,other multi-oxygen compounds,,,16.1,Detailed YSI Database Volume 2.xlsx

dihexyl azelate,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,109-31-9,,,99,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dihexyl ether,CCCCCCOCCCCCC,112-58-3,,esters,,,72.5,Expanded YSI database.csv

dihexyl phthalate,CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC,84-75-3,,,48,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dihydrocarene (carane),CC1CCC2C(C1)C2(C)C,554-59-6,,terpenes,,,144.084,Expanded YSI database.csv

dihydromyrcene,CC(CCC=C(C)C)C=C,2436-90-0,,terpenes,,,110.9,Expanded YSI database.csv

dihydrosabinene (thujane),CC1CCC2(C(C)C)CC12,471-12-5,,terpenes,,,144.456,Expanded YSI database.csv

diisoamyl ether,CC(C)CCOCCC(C)C,544-01-4,C10H22O,Acyclic ethers,96.3,1-s2.0-S0016236121013168-mmc2.xlsx,63.6,1-s2.0-S0016236121013168-mmc2.xlsx

diisoamyl glycolate,CC(C)CCOCC(=O)OCCC(C)C,,,esters,,,70.6,Expanded YSI database.csv

diisoamyl hydroxybutyrate,CC(C)CCOCCCC(=O)OCCC(C)C,,,esters,,,81.7,Expanded YSI database.csv

diisoamylether,CC(C)CCOCCC(C)C,544-01-4,,,96.15,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diisobutyl ether,CC(C)COCC(C)C,628-55-7,C8H18O,Acyclic ethers,59.7,1-s2.0-S0016236121013168-mmc2.xlsx,61.2,Expanded YSI database.csv

diisobutylether,CC(C)COCC(C)C,628-55-7,,,59.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diisopropyl ether,CC(C)OC(C)C,108-20-3,C6H14O,Acyclic ethers,23.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",38.7,Detailed YSI Database Volume 2.xlsx

dimethoxyhexane,CCCCCC(OC)OC,1599-47-9,,,88,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dimethoxymethane,COCOC,109-87-5,C3H8O2,Acyclic ethers,45.75,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",10.9,Detailed YSI Database Volume 2.xlsx

dimethyl adipate,COC(=O)CCCCC(=O)OC,105-99-7,,,5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dimethyl azelate,COC(=O)CCCCCCCC(=O)OC,1732-10-1,,,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dimethyl carbonate,COC(=O)OC,616-38-6,C3H6O3,Carbonate ester,,,10.5,Detailed YSI Database Volume 2.xlsx

dimethyl ether,COC,115-10-6,C2H6O,Acyclic ethers,66.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dimethyl malonate,COC(=O)CC(=O)OC,108-59-8,,,15,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dimethyl phthalate,COC(=O)C1=CC=CC=C1C(=O)OC,131-11-3,,,19,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dioctyl adipate,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,123-79-5,,,89,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dioctyl sebacate,CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,122-62-3,,,70,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dipentyl ether,CCCCCOCCCCC,693-65-2,C10H22O ,Acyclic ethers,111,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

diphenyl ether,C1=CC=C(C=C1)OC2=CC=CC=C2,101-84-8,C12H10O,Acyclic ethers,,,241.4,Detailed YSI Database Volume 2.xlsx

diphenylacetylene,C1=CC=C(C=C1)C#CC2=CC=CC=C2,501-65-5,C14H10,Aromatics,,,638.6,Detailed YSI Database Volume 2.xlsx

diphenylformaldehyde,O=C(c1ccccc1)c1ccccc1,119-61-9,C13H10O,aromatic,,,319.8,Detailed YSI Database Volume 2.xlsx

diphenylmethane,C1=CC=C(C=C1)CC2=CC=CC=C2,101-81-5,C13H12,Aromatics,11,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",612.5,Detailed YSI Database Volume 2.xlsx

dipropoxymethane,CCCOCOCCC,505-84-0,,polyoxymethylene ethers,,,30.8,Expanded YSI database.csv

dipropyl carbonate,CCCOC(=O)OCCC,623-96-1,C7H14O3,Carbonate ester,,,34.5,Detailed YSI Database Volume 2.xlsx

dipropyl ether,CCCOCCC,111-43-3,C6H14O,Acyclic ethers,,,28,Detailed YSI Database Volume 2.xlsx

dipropylene glycol monomethyl ether,CC(COC(C)COC)O,252-104-2,C7H16O3,Polyfunctionals,43.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dodecyl acetate,CCCCCCCCCCCCOC(=O)C,112-66-3,,,77,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dodecyl laurate,CCCCCCCCCCCCOC(=O)CCCCCCCCCCC,13945-76-1,,,85,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dodecyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC,2040-64-4,,,74,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dodecyl valerate,CCCCCCCCCCCCOC(=O)CCCC,,,,67,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

dodecyl vinyl ether,CCCCCCCCCCCCOC=C,765-14-0,C14H28O,Acyclic ethers,101.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethanol,CCO,64-17-5,C2H6O,Alcohols,7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",10.3,Detailed YSI Database Volume 2.xlsx

ethoxybenzene,CCOC1=CC=CC=C1,103-73-1,C8H10O,Acyclic ethers,,,112.3,Detailed YSI Database Volume 2.xlsx

"ethyl 2,2-diethoxypropanoate",CCOC(=O)C(C)(OCC)OCC,7476-20-2,,esters,,,27.524,Expanded YSI database.csv

ethyl 2-methylbutyrate,CCC(C)C(=O)OCC,7452-79-1,C7H14O2,Saturated esters,,,29.3,Detailed YSI Database Volume 2.xlsx

"ethyl 3,3 diethyoxy propionate",CCOC(=O)CC(OCC)OCC,,,esters,,,27.4,Expanded YSI database.csv

ethyl acetate,CCOC(=O)C,141-78-6,C4H8O2,Saturated esters,,,13.4,Detailed YSI Database Volume 2.xlsx

ethyl acetoacetate,CCOC(=O)CC(=O)C,141-97-9,C6H10O3,Polyfunctionals,13.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl benzene,CCC1=CC=CC=C1,100-41-4,,,6.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl butyrate,CCCC(=O)OCC,105-54-4,C6H12O2,Saturated esters,,,25.5,Detailed YSI Database Volume 2.xlsx

ethyl decanoate,CCCCCCCCCC(=O)OCC,110-38-3,C12H24O2 ,Saturated esters,54.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",58,Expanded YSI database.csv

ethyl formate,CCOC=O,109-94-4,C3H6O2,Saturated esters,,,9.2,Detailed YSI Database Volume 2.xlsx

ethyl hexanoate,CCCCCC(=O)OCC,123-66-0,C7H14O2,Saturated esters,27.75,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl isobutyrate,CCOC(=O)C(C)C,97-62-1,C6H12O2,Saturated esters,,,26.1,Detailed YSI Database Volume 2.xlsx

ethyl isopentanoate,CCOC(=O)CC(C)C,108-64-5,C7H14O2,Saturated esters,,,36.6,Detailed YSI Database Volume 2.xlsx

ethyl lactate octyl ether,CCCCCCCCOC(C)C(=O)OCC,,,esters,,,51.7,Expanded YSI database.csv

ethyl laurate,CCCCCCCCCCCC(=O)OCC,106-33-2,,,73,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl levulinate,CCOC(=O)CCC(=O)C,539-88-8,C7H12O3 ,Polyfunctionals,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl linoleate,CCCCCC=CCC=CCCCCCCCC(=O)OCC,544-35-4,C20H36O2 ,Unsaturated esters,40.46666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl linolenate,CCC=CCC=CCC=CCCCCCCCC(=O)OCC,1191-41-9,,,27,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl myristate,CCCCCCCCCCCCCC(=O)OCC,124-06-1,C16H32O2 ,Saturated esters,69.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl octanoate,CCCCCCCC(=O)OCC,106-32-1,C10H20O2 ,Saturated esters,42.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCC,111-62-6,C20H38O2,Unsaturated esters,64.66666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl palmitate,CCCCCCCCCCCCCCCC(=O)OCC,628-97-7,C18H36O2 ,Saturated esters,86.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl pentanoate,CCCCC(=O)OCC,539-82-2,C7H14O2,saturated esters,18.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",28.4,Detailed YSI Database Volume 2.xlsx

ethyl propionate,CCC(=O)OCC,105-37-3,C5H10O2,Saturated esters,,,20.3,Detailed YSI Database Volume 2.xlsx

ethyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCC,111-61-5,C20H40O2 ,Saturated esters,84.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl tetrahydrofurfuryl ether,CCOCC1CCCO1,62435-71-6,C7H14O2 ,Other cyclic ethers,78.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ethyl valerate,CCCCC(=O)OCC,539-82-2,C7H14O2,Saturated esters,18.6,1-s2.0-S0016236121013168-mmc2.xlsx,28.4,1-s2.0-S0016236121013168-mmc2.xlsx

ethyl-2-butenoate,C/C=C/C(=O)OCC,623-70-1,C6H10O2,Unsaturated esters,,,30.3,Detailed YSI Database Volume 2.xlsx

ethyl-2-methyl-2-butenoate,CCOC(=O)C(=CC)C,5837-78-5,C7H12O2,Unsaturated esters,,,34,Detailed YSI Database Volume 2.xlsx

ethyl-2-methyl-2-propenoate,CCOC(=O)C(=C)C,97-63-2,C6H10O2,Unsaturated esters,,,25.4,Detailed YSI Database Volume 2.xlsx

ethyl-2-propenoate,C=CC(=O)OCC,140-88-5,C5H8O2,Unsaturated esters,,,22,Detailed YSI Database Volume 2.xlsx

ethyl-3-methyl-2-butenoate,CCOC(=O)C=C(C)C,638-10-8,C7H12O2,Unsaturated esters,,,39.5,Detailed YSI Database Volume 2.xlsx

ethyl-4-pentenoate,CCOC(=O)CCC=C,1968-40-7,C7H12O2,Unsaturated esters,,,41.2,Detailed YSI Database Volume 2.xlsx

ethylbenzene,CCC1=CC=CC=C1,100-41-4,C8H10,Aromatics,6.3,1-s2.0-S0016236121013168-mmc2.xlsx,223.7,Detailed YSI Database Volume 2.xlsx

ethylcyclohexane,CCC1CCCCC1,1678-91-7,C8H16,Cycloalkanes,35.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",60.7,Detailed YSI Database Volume 2.xlsx

ethylcyclopentane,CCC1CCCC1,1640-89-7,C7H14,Cycloalkanes,,,58.6,Detailed YSI Database Volume 2.xlsx

"ethylene glycol vinyl
ether",,764-48-7,C4H8O2 ,Polyfunctionals,14,1-s2.0-S0016236121013168-mmc2.xlsx,,

eucalyptol,CC1(C2CCC(O1)(CC2)C)C,470-82-6,C10H18O ,Other cyclic ethers,18.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"farnesane (2,6,10trimethyldodecane)",CCC(C)CCCC(C)CCCC(C)C,3891-98-3,,,58.55,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

farnesene,CC(=CCCC(=CCC=C(C)C=C)C)C,502-61-4,C15H24 ,Alkenes,32,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

farnesol,CC(=CCCC(=CCCC(=CCO)C)C)C,4602-84-0,C15H26O ,Alcohols,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

fluoranthene,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,206-44-0,C16H10,Aromatics,,,1291.9,Detailed YSI Database Volume 2.xlsx

fluorene,C1C2=CC=CC=C2C3=CC=CC=C31,86-73-7,C13H10,Aromatics,,,988.8,Detailed YSI Database Volume 2.xlsx

fluorobenzene,C1=CC=C(C=C1)F,462-06-6,C6H5F,aromatic,,,106.6,Detailed YSI Database Volume 2.xlsx

furan,C1=COC=C1,110-00-9,C4H4O,Furans,7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",24.4,Expanded YSI database.csv

furan-2-carbaldehyde,C1=COC(=C1)C=O,98-01-1,,,,,28.3,Expanded YSI database.csv

furan-2-ylmethanol,C1=COC(=C1)CO,98-00-0,,,,,38.064,Expanded YSI database.csv

furfural,C1=COC(=C1)C=O,98-01-1,C5H4O2 ,Polyfunctionals,13.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

furfuryl ethyl ether,CCOCC1=CC=CO1,6270-56-0,C7H10O2 ,Polyfunctionals,18.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

gamma- undecalactone,,,,,51.4,NSEI.xlsx,,

gamma-Decalactone,CCCCCCC1CCC(=O)O1,706-14-9,C10H18O2,Polyfunctionals,40.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

gamma-Undecalactone,CCCCCCCC1CCC(=O)O1,104-67-6,,esters,,,58.2,Expanded YSI database.csv

geranial,CC(=CCCC(=CC=O)C)C,5392-40-5,,terpenes,,,91.8,Expanded YSI database.csv

geraniol,CC(=CCCC(=CCO)C)C,106-24-1,C10H18O ,Alcohols,19.25,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",103.7,Expanded YSI database.csv

guaiacol,COC1=CC=CC=C1O,90-05-1,C7H8O2 ,Polyfunctionals,19.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hept-2-yne,CCCCC#CC,1119-65-9,,,,,75.2,Expanded YSI database.csv

heptanal,CCCCCCC=O,111-71-7,C7H14O,Aldehydes,,,33.8,Detailed YSI Database Volume 2.xlsx

hex-2-yne,CCCC#CC,764-35-2,,,,,66.9,Expanded YSI database.csv

hexadecyl acetate,CCCCCCCCCCCCCCCCOC(=O)C,629-70-9,C18H36O2 ,Saturated esters,86,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexadecyl laurate,CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC,8038-55-9,,,88,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexadecyl valerate,CCCCCCCCCCCCCCCCOC(=O)CCCC,125164-54-7,,,70,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexamethylbenzene,CC1=C(C(=C(C(=C1C)C)C)C)C,87-85-4,C12H18,Aromatics,,,565.4,Detailed YSI Database Volume 2.xlsx

hexanal,CCCCCC=O,66-25-1,C6H12O,Aldehydes,75.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",26.7,Detailed YSI Database Volume 2.xlsx

hexyl acetate,CCCCCCOC(=O)C,142-92-7,C8H16O2,Saturated esters,33.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

hexyl butyrate,CCCCCCOC(=O)CCC,2639-63-6,C10H20O2 ,Saturated esters,29,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexyl caprate,CCCCCCCCCC(=O)OCCCCCC,10448-26-7,,,64,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexyl hexanoate,CCCCCCOC(=O)CCCCC,6378-65-0,C12H24O2 ,Saturated esters,40,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",66.7,Expanded YSI database.csv

hexyl laurate,CCCCCCCCCCCC(=O)OCCCCCC,34316-64-8,,,74,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCC,42231-99-2,,,72,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC,20290-84-0,C24H46O2,Unsaturated esters,102,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexyl palmitate,CCCCCCCCCCCCCCCC(=O)OCCCCCC,42232-25-7,C22H44O2,Saturated esters,87,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

hexylmethyl ether,CCCCCCOC,03/07/4747,,,99.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

indan,C1CC2=CC=CC=C2C1,496-11-7,,,8.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

indane,C1CC2=CC=CC=C2C1,496-11-7,C9H10,aromatic,,,439.5,Detailed YSI Database Volume 2.xlsx

indene,C1C=CC2=CC=CC=C21,95-13-6,C9H8,Aromatics,,,467.7,Detailed YSI Database Volume 2.xlsx

indoline,C1CNC2=CC=CC=C21,496-15-1,,,,,176.053,Expanded YSI database.csv

iso-Butanal,CC(C)C=O,,,,21.1,Chen 2024.xlsx,21.2,Chen 2024.xlsx

isoButylcyclohexane,CC(C)CC1CCCCC1,,,,50,Chen 2024.xlsx,,

isoButylcyclopentane,CC(C)CC1CCCC1,3788-32-7,C9H18,Cycloalkanes,47.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

isoamyl ether,CC(C)CCOCCC(C)C,544-01-4,C10H22O,saturated ethers,,,63.6,Detailed YSI Database Volume 2.xlsx

isoamyl lactate isoamyl ether,CC(C)CCOC(=O)C(C)OCCC(C)C,,,esters,,,74.5,Expanded YSI database.csv

isobutanal,CC(C)C=O,78-84-2,C4H8O,saturated aldehyde,,,21.2,Detailed YSI Database Volume 2.xlsx

isobutanol,CC(C)CO,78-83-1,,,8.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isobutyl acetate,CC(C)COC(=O)C,110-19-0,C6H12O2,Saturated esters,,,34.8,Detailed YSI Database Volume 2.xlsx

isobutyl formate,CC(C)COC=O,542-55-2,C5H10O2,Saturated esters,,,30.4,Detailed YSI Database Volume 2.xlsx

isobutyl lactate isobutyl ether,CC(C)COC(=O)C(C)OCC(C)C,,,esters,,,68.1,Expanded YSI database.csv

isobutyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCC(C)C,10024-47-2,C22H42O2,Unsaturated esters,60,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isobutyl palmitate,CCCCCCCCCCCCCCCC(=O)OCC(C)C,110-34-9,,,84,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isobutyl propionate,CCC(=O)OCC(C)C,540-42-1,C7H14O2,Saturated esters,,,41.1,Detailed YSI Database Volume 2.xlsx

isobutyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCC(C)C,646-13-9,C22H44O2,Saturated esters,99,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isobutylamine,CC(C)CN,78-81-9,,,,,23.365,Expanded YSI database.csv

isobutyraldehyde,CC(C)C=O,78-84-2,,,21.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isobutyric acid,CC(C)C(=O)O,79-31-2,C4H8O2,saturated esters,,,18.8,Detailed YSI Database Volume 2.xlsx

isocetane,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,09/04/4390,,alkanes,,,128,Expanded YSI database.csv

isopentanol,CC(C)CCO,123-51-3,C5H12O ,Alcohols,18.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"isopentyl 2,2-bis(isopentyloxy)acetate",CC(C)CCOC(=O)C(OCCC(C)C)OCCC(C)C,-,,esters,,,106.952,Expanded YSI database.csv

isopentyl acetate,CC(C)CCOC(=O)C,123-92-2,C7H14O2,Saturated esters,,,43.6,Detailed YSI Database Volume 2.xlsx

isopentyl formate,CC(C)CCOC=O,110-45-2,C6H12O2,Saturated esters,,,38.2,Detailed YSI Database Volume 2.xlsx

isopropyl acetate,CC(C)OC(=O)C,108-21-4,C5H10O2,Saturated esters,,,23.7,Detailed YSI Database Volume 2.xlsx

isopropyl benzene,CC(C)C1=CC=CC=C1,98-98-8,,,7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isopropyl butyrate,CCCC(=O)OC(C)C,638-11-9,C7H14O2,Saturated esters,,,36.3,Detailed YSI Database Volume 2.xlsx

isopropyl decanoate,CCCCCCCCCC(=O)OC(C)C,2311-59-3,C13H26O2 ,Saturated esters,46.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isopropyl formate,CC(C)OC=O,625-55-8,C4H8O2,Saturated esters,,,20.3,Detailed YSI Database Volume 2.xlsx

isopropyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OC(C)C,112-11-8,C21H40O2,Unsaturated esters,87,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isopropyl palmitate,CCCCCCCCCCCCCCCC(=O)OC(C)C,142-91-6,,,83,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isopropyl stearate,CCCCCCCCCCCCCCCCCC(=O)OC(C)C,112-10-7,C21H42O2,Saturated esters,97,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

isopropylbenzene,CC(C)C1=CC=CC=C1,98-82-8,C9H12,Aromatics,7,1-s2.0-S0016236121013168-mmc2.xlsx,187.6,Detailed YSI Database Volume 2.xlsx

isopropylcyclohexane,CC(C)C1CCCCC1,696-29-7,C9H18,Cycloalkanes,41.1,1-s2.0-S0016236121013168-mmc2.xlsx,74.7,Detailed YSI Database Volume 2.xlsx

limonene,CC1=CCC(CC1)C(=C)C,138-86-3,C10H16 ,Cycloalkanes,18.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

linalol,CC(=CCCC(C)(C=C)O)C,78-70-6,C10H18O ,Alcohols,12.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

linalool,CC(=CCCC(C)(C=C)O)C,78-70-6,,terpenes,16.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",98,Expanded YSI database.csv

linoleic acid,CCCCCC=CCC=CCCCCCCCC(=O)O,60-33-3,,,31,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

linolenic acid,CCC=CCC=CCC=CCCCCCCCC(=O)O,463-40-1,,,20,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

linolenyl alcohol,CCC=CCC=CCC=CCCCCCCCCO,506-44-5,C18H32O ,Alcohols,41,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

linoleyl alcohol,CCCCCC=CCC=CCCCCCCCCO,506-43-4,C18H34O ,Alcohols,44,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

m-cresol,CC1=CC(=CC=C1)O,108-39-4,,phenol,,,107,Expanded YSI database.csv

m-toluidine,CC1=CC(=CC=C1)N,108-44-1,,,,,119.647,Expanded YSI database.csv

menthone,CC1CCC(C(=O)C1)C(C)C,89-80-5,C10H18O ,Ketones,20.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

menthyl acetate,CC1CCC(C(C1)OC(=O)C)C(C)C,2230-87-7,C12H22O2,Saturated esters,19.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

methanol,CO,67-56-1,CH4O,Alcohols,3.333333333,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",6.6,Detailed YSI Database Volume 2.xlsx

methoxybenzene,COC1=CC=CC=C1,100-66-3,C7H8O,Acyclic ethers,6.4,1-s2.0-S0016236121013168-mmc2.xlsx,107.1,Detailed YSI Database Volume 2.xlsx

methyl 2-methylbutyrate,CCC(C)C(=O)OC,868-57-5,C6H12O2,Saturated esters,,,24.9,Detailed YSI Database Volume 2.xlsx

methyl 3-methylbut-2-enoate,CC(=CC(=O)OC)C,,,,,,36.4,Chen 2024.xlsx

methyl 3-methylbutanoate,CC(C)CC(=O)OC,,,,,,28.4,Chen 2024.xlsx

"methyl 4(Z),7(Z),10(Z),13(Z),16(Z),19(Z)-docosahexaenoate",CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC,28061-46-3,,,24.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl Lactate butyl ether,CCCCOC(C)C(=O)OC,,,esters,,,26.3,Expanded YSI database.csv

methyl acetate,CC(=O)OC,79-20-9,C3H6O2,Saturated esters,19.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",11.7,Detailed YSI Database Volume 2.xlsx

methyl arachidate,CCCCCCCCCCCCCCCCCCCC(=O)OC,1120-28-1,,,100,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl asclepate,CCCCCC/C=C\CCCCCCCCCC(=O)OC,1937-63-9,,,53.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl butanoate,CCCC(=O)OC,623-42-7,C5H10O2 ,Saturated esters,6.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",18.6,1-s2.0-S0016236121013168-mmc2.xlsx

methyl butyl ether,CCCCOC,628-28-4,C5H12O,Acyclic ethers,,,23,Detailed YSI Database Volume 2.xlsx

methyl butyrate,CCCC(=O)OC,623-42-7,C5H10O2,saturated esters,,,18.6,Detailed YSI Database Volume 2.xlsx

methyl caproate,CCCCCC(=O)OC,106-70-7,,,24.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl cyclopentyl ether,COC1CCCC1,5614-37-9,C6H12O,saturated ethers,,,62.3,Detailed YSI Database Volume 2.xlsx

methyl decanoate,CCCCCCCCCC(=O)OC,110-42-9,C11H22O2,Saturated esters,52.14,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",50.4,Expanded YSI database.csv

methyl dodecanoate,CCCCCCCCCCCC(=O)OC,,,,61.2,Chen 2024.xlsx,,

methyl elaidate,CCCCCCCCC=CCCCCCCCC(=O)OC,1937-62-8,C19H36O2 ,Unsaturated esters,57.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl erucate,CCCCCCCCC=CCCCCCCCCCCCC(=O)OC,1120-34-9,,,74.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl gondoate,CCCCCCCC\C=C/CCCCCCCCCC(=O)OC,02/09/2390,C21H40O2 ,Unsaturated esters,73.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl heptanoate,CCCCCCC(=O)OC,106-73-0,C8H16O2,Saturated esters,34.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",32.5,Detailed YSI Database Volume 2.xlsx

methyl hexanoate,CCCCCC(=O)OC,106-70-7,C7H14O2,Saturated esters,18,1-s2.0-S0016236121013168-mmc2.xlsx,26.7,Detailed YSI Database Volume 2.xlsx

methyl isobutyrate,CC(C)C(=O)OC,547-63-7,C5H10O2,Saturated esters,,,22.2,Detailed YSI Database Volume 2.xlsx

methyl isopentanoate,CC(C)CC(=O)OC,556-24-1,C6H12O2,Saturated esters,,,28.4,Detailed YSI Database Volume 2.xlsx

methyl lactate cyclopropyl ether,COC(=O)C(C)OCC1CC1,,,esters,,,43.5,Expanded YSI database.csv

methyl lactate hexyl ether,CCCCCCOC(C)C(=O)OC,,,esters,,,41.6,Expanded YSI database.csv

methyl laurate,CCCCCCCCCCCC(=O)OC,111-82-0,C13H26O2,Saturated esters,66.56666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",80.9,Expanded YSI database.csv

methyl levulinate,CC(=O)CCC(=O)OC,624-45-3,C6H10O3 ,Polyfunctionals,7.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl linoleate,CCCCCC=CCC=CCCCCCCCC(=O)OC,112-63-0,C19H34O2,Unsaturated esters,41.05,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",150.6,Expanded YSI database.csv

methyl linolelaidate,CCCCCC=CCC=CCCCCCCCC(=O)OC,2566-97-4,C19H34O2 ,Unsaturated esters,43,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl linolenate,CCC=CCC=CCC=CCCCCCCCC(=O)OC,301-00-8,C19H32O2,Unsaturated esters,45.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

methyl myristate,CCCCCCCCCCCCCC(=O)OC,124-10-7,,esters,75.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",96.1,Expanded YSI database.csv

methyl octanoate,CCCCCCCC(=O)OC,111-11-5,C9H18O2,Saturated esters,39.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",38.9,Detailed YSI Database Volume 2.xlsx

methyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OC,112-62-9,C19H36O2,Unsaturated esters,58.075,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",136.8,Expanded YSI database.csv

methyl palmitate,CCCCCCCCCCCCCCCC(=O)OC,112-39-0,C17H34O2 ,Saturated esters,85.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl palmitoleate,CCCCCCC=CCCCCCCCC(=O)OC,1120-25-8,C17H32O2 ,Unsaturated esters,56.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl pentanoate,CCCCC(=O)OC,624-24-8,C6H12O2,Saturated esters,13.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",22.3,Detailed YSI Database Volume 2.xlsx

methyl petroselinate,CCCCCCCCCCCC=CCCCCC(=O)OC,2777-58-4,C19H36O2 ,Unsaturated esters,58.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl propionate,CCC(=O)OC,554-12-1,C4H8O2,Saturated esters,,,15,Detailed YSI Database Volume 2.xlsx

methyl propyl ether,CCCOC,557-17-5,C4H10O,Acyclic ethers,,,18,Detailed YSI Database Volume 2.xlsx

methyl ricinoleate,CCCCCCC(CC=CCCCCCCCC(=O)OC)O,141-24-2,C19H36O3 ,Polyfunctionals,37.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl sec-butyl ether,CCC(C)OC,6795-87-5,C5H12O,Acyclic ethers,,,28.6,Detailed YSI Database Volume 2.xlsx

methyl sorbate,CC=CC=CC(=O)OC,689-89-4,C7H10O2 ,Unsaturated esters,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl stearate,CCCCCCCCCCCCCCCCCC(=O)OC,112-61-8,C19H38O2 ,Saturated esters,95.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl tert-amyl ether,CCC(C)(C)OC,994-05-8,C6H14O,saturated ethers,,,38.1,Detailed YSI Database Volume 2.xlsx

methyl tert-butyl ether,CC(C)(C)OC,1634-04-4,C5H12O,Acyclic ethers,,,31.5,Detailed YSI Database Volume 2.xlsx

methyl tetradecanoate,CCCCCCCCCCCCCC(=O)OC,124-10-7,C15H30O2,Saturated esters,73.5,1-s2.0-S0016236121013168-mmc2.xlsx,,

methyl trimethylacetate,CC(C)(C)C(=O)OC,598-98-1,C6H12O2,Saturated esters,,,30.8,Detailed YSI Database Volume 2.xlsx

methyl undecanoate,CCCCCCCCCCC(=O)OC,,,,,,58.5,Expanded YSI database.csv

methyl α-linolenate,CC\C=C/C/C=C\C\C=C/CCCCCCCC(=O)OC,301-00-8,,,22.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl γ-linolenate,CCCCC\C=C/C/C=C\C\C=C/CCCCC(=O)OC,16326-32-2,,,29.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl-2-butenoate,C/C=C/C(=O)OC,623-43-8,C5H8O2,Unsaturated esters,,,27.3,Detailed YSI Database Volume 2.xlsx

methyl-2-hexenoate,CCCC=CC(=O)OC,13894-63-8,C7H12O2,Unsaturated esters,,,35.9,Detailed YSI Database Volume 2.xlsx

methyl-2-methyl-2-butenoate,C/C=C(/C)C(=O)OC,6622-76-0,C6H10O2,Unsaturated esters,,,38,Detailed YSI Database Volume 2.xlsx

methyl-2-methyl-2-pentenoate,CCC=C(C)C(=O)OC,1567-14-2,C7H12O2,Unsaturated esters,,,42,Detailed YSI Database Volume 2.xlsx

methyl-2-methyl-2-propenoate,CC(=C)C(=O)OC,80-62-6,C5H8O2,Unsaturated esters,,,29,Detailed YSI Database Volume 2.xlsx

methyl-2-pentenoate,CCC=CC(=O)OC,15790-88-2,C6H10O2,Unsaturated esters,,,33.6,Detailed YSI Database Volume 2.xlsx

methyl-2-propenoate,COC(=O)C=C,96-33-3,C4H6O2,Unsaturated esters,,,19.4,Detailed YSI Database Volume 2.xlsx

methyl-3-hexenoate,CCC=CCC(=O)OC,2396-78-3,C7H12O2,Unsaturated esters,,,45.3,Detailed YSI Database Volume 2.xlsx

methyl-3-methyl-2-butenoate,CC(=CC(=O)OC)C,924-50-5,C6H10O2,Unsaturated esters,,,36.4,Detailed YSI Database Volume 2.xlsx

methyl-3-pentenoate,CC=CCC(=O)OC,818-58-6,C6H10O2,Unsaturated esters,,,38.8,Detailed YSI Database Volume 2.xlsx

methyl-4-pentenoate,COC(=O)CCC=C,818-57-5,C6H10O2,Unsaturated esters,,,33.3,Detailed YSI Database Volume 2.xlsx

methyl-5(Z)8(z)11(Z)14(Z)-eicosatetraenoate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC,2566-89-4,,,29.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methyl-5-hexenoate,COC(=O)CCCC=C,2396-80-7,C7H12O2,Unsaturated esters,,,39.2,Detailed YSI Database Volume 2.xlsx

methyl-9-decenoate,COC(=O)CCCCCCCC=C,25601-41-6,,,38.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

methylcyclohexane,CC1CCCCC1,108-87-2,C7H14,Cycloalkanes,23.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",53.6,Detailed YSI Database Volume 2.xlsx

methylcyclopentadiene dimer,CC1C2C3CC(C2C=C1C)C=C3,26472-00-4,C12H16,Cyclic alkenes,,,189.2,Detailed YSI Database Volume 2.xlsx

methylcyclopentane,CC1CCCC1,96-37-7,C6H12,Cycloalkanes,17.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",50.3,Detailed YSI Database Volume 2.xlsx

myrcene,CC(=CCCC(=C)C=C)C,123-35-3,,terpenes,,,103.6,Expanded YSI database.csv

n-Butyldecalin,,92369-80-7,C14H26,Cycloalkanes,31,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Butyric Acid,CCCC(=O)O,,,,,,18.1,Chen 2024.xlsx

n-Nonadecane,CCCCCCCCCCCCCCCCCCC,629-92-5,C19H40,n-Alkanes,110,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Octyldecalin,,0,C18H36,Cycloalkanes,31,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Propanol,CCCO,,,,12,NSEI.xlsx,,

n-Propyl linolenate,CCCOC(=O)CCCCCCCC=CCC=CCC=CCC,0,C21H36O2,Unsaturated esters,27,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Propylcyclopentane,CCCC1CCCC1,2040-96-2,C8H16 ,Cycloalkanes,37,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Propyltetralin,CCCC1CCCC2=CC=CC=C12,0,C13H18,Aromatics,8,1-s2.0-S0016236121013168-mmc2.xlsx,,

n-Tetradecane,CCCCCCCCCCCCCC,,,,94.7,NSEI.xlsx,,

n-Undecane,CCCCCCCCCCC,,,,71,NSEI.xlsx,,

n-butane,CCCC,106-97-8,C4H10 ,n-Alkanes,20.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-butanol,CCCCO,71-36-3,,,12,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-butyl nitrite,CCCCON=O,544-16-1,,,,,11.209,Expanded YSI database.csv

n-butylamine,CCCCN,109-73-9,,,,,15.042,Expanded YSI database.csv

n-butylbenzene,CCCCC1=CC=CC=C1,104-51-8,C10H14,Aromatics,12.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",245.1,Detailed YSI Database Volume 2.xlsx

n-butylcyclohexane,CCCCC1CCCCC1,1678-93-9,C10H20,Cycloalkanes,47.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",76.8,1-s2.0-S0016236121013168-mmc2.xlsx

n-butyldecalin,CCCCC1CCCC2CCCCC12,92369-80-7,,,31,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-decane,CCCCCCCCCC,124-18-5,C10H22,n-Alkanes,66.35,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",57.2,Detailed YSI Database Volume 2.xlsx

n-decylbenzene,CCCCCCCCCCC1=CC=CC=C1,104-72-3,C16H26,Aromatics,,,283.2,Detailed YSI Database Volume 2.xlsx

n-dodecane,CCCCCCCCCCCC,112-40-3,C12H26,n-Alkanes,73.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",71.7,Detailed YSI Database Volume 2.xlsx

n-dodecylbenzene,CCCCCCCCCCCCC1=CC=CC=C1,123-01-3,C18H30,Aromatics,68,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",304.1,Detailed YSI Database Volume 2.xlsx

n-eicosane,CCCCCCCCCCCCCCCCCCCC,12-95-8,C20H42,n-Alkanes,110,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-heptadecane,CCCCCCCCCCCCCCCCC,629-78-7,C17H36 ,n-Alkanes,105,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-heptane,CCCCCCC,142-82-5,C7H16,n-Alkanes,53.52857143,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",36,Detailed YSI Database Volume 2.xlsx

n-heptylbenzene,CCCCCCCC1=CC=CC=C1,1078-71-3,C13H20,Aromatics,34.66666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",257.1,Detailed YSI Database Volume 2.xlsx

n-hexadecane,CCCCCCCCCCCCCCCC,544-76-3,C16H34 ,n-Alkanes,99.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",88.258,Expanded YSI database.csv

n-hexane,CCCCCC,110-54-3,C6H14,n-Alkanes,48.95,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",30.4,Detailed YSI Database Volume 2.xlsx

n-hexyl acetate,CCCCCCOC(=O)C,142-92-7,,,33.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-hexylbenzene,CCCCCCC1=CC=CC=C1,1077-16-3,C12H18,Aromatics,26,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",246.7,Detailed YSI Database Volume 2.xlsx

n-nonadecane,CCCCCCCCCCCCCCCCCCC,629-92-5,,,110,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-nonane,CCCCCCCCC,111-84-2,C9H20,n-Alkanes,60.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",50.1,Detailed YSI Database Volume 2.xlsx

n-nonylbenzene,CCCCCCCCCC1=CC=CC=C1,1081-77-2,C15H24,Aromatics,50,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",283.2,Detailed YSI Database Volume 2.xlsx

n-octadecane,CCCCCCCCCCCCCCCCCC,593-45-3,C18H38 ,n-Alkanes,106.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-octane,CCCCCCCC,111-65-9,C8H18,n-Alkanes,58.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",42.6,Detailed YSI Database Volume 2.xlsx

n-octylbenzene,CCCCCCCCC1=CC=CC=C1,2189-60-8,C14H22,Aromatics,37.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",257.1,Detailed YSI Database Volume 2.xlsx

n-octyldecalin,CCCCCCCCC1CCCC2CCCCC12,,,,31,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-octyltetralin,CCCCCCCCC1CCCc2ccccc12,29138-91-8,,,18,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-octylxylene,CCCCCCCCc1cccc(C)c1C,,,,20,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-pentadecane,CCCCCCCCCCCCCCC,629-62-9,C15H32,n-Alkanes,96.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",84.116,Expanded YSI database.csv

n-pentane,CCCCC,109-66-0,C5H12,n-Alkanes,30,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",24.6,Detailed YSI Database Volume 2.xlsx

n-pentylbenzene,CCCCCC1=CC=CC=C1,538-68-1,C11H16,Aromatics,11.66666667,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",255,Detailed YSI Database Volume 2.xlsx

n-propanol,CCCO,71-23-8,,,12,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-propylbenzene,CCCC1=CC=CC=C1,103-65-1,C9H12,Aromatics,16,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",235.7,1-s2.0-S0016236121013168-mmc2.xlsx

n-propylcyclohexane,CCCC1CCCCC1,1678-92-8,C9H18,Cycloalkanes,52,1-s2.0-S0016236121013168-mmc2.xlsx,69.2,1-s2.0-S0016236121013168-mmc2.xlsx

n-propyldecalin,CCCC1CCCC2CCCCC12,91972-45-1,,,35,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-propyltetralin,CCCC1CCCC2=CC=CC=C12,,,,8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

n-tetradecane,CCCCCCCCCCCCCC,629-59-4,C14H30 ,n-Alkanes,85.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",78.431,Expanded YSI database.csv

n-tetradecylbenzene,CCCCCCCCCCCCCCC1=CC=CC=C1,1459-10-5,C20H34,Aromatics,72,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",330.3,Detailed YSI Database Volume 2.xlsx

n-tridecane,CCCCCCCCCCCCC,629-50-5,C13H28,n-Alkanes,89.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",72.513,Expanded YSI database.csv

n-tridecylbenzene,CCCCCCCCCCCCCC1=CC=CC=C1,123-02-4,C19H32,Aromatics,,,319.8,Detailed YSI Database Volume 2.xlsx

n-undecane,CCCCCCCCCCC,1120-21-4,C11H24,n-Alkanes,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",64.7,Detailed YSI Database Volume 2.xlsx

n-undecylbenzene,CCCCCCCCCCCC1=CC=CC=C1,6742-54-7,C17H28,Aromatics,,,293.7,Detailed YSI Database Volume 2.xlsx

naphthalene,C1=CC=C2C=CC=CC2=C1,91-20-3,C10H8,Aromatics,22,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",466.1,Detailed YSI Database Volume 2.xlsx

nerolidol,CC(=CCCC(=CCCC(C)(C=C)O)C)C,7212-44-4,C15H26O ,Alcohols,19.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

nonan-2-ol,CCCCCCCC(C)O,628-99-9,,,,,47.3,Expanded YSI database.csv

nonanal,CCCCCCCCC=O,124-19-6,C9H18O,Aldehydes,,,43.7,Detailed YSI Database Volume 2.xlsx

o-Xylene,CC1=CC=CC=C1C,,,,8.3,NSEI.xlsx,,

o-cresol,CC1=CC=CC=C1O,95-48-7,,phenol,,,101.9,Expanded YSI database.csv

o-toluidine,CC1=CC=CC=C1N,95-53-4,,,,,114.426,Expanded YSI database.csv

ocimene,CC(C)C=CC=C(C)C=C,13877-91-3,C10H16 ,Alkenes,28,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

oct-2-yne,CCCCCC#CC,2809-67-8,,,,,81.2,Expanded YSI database.csv

octadecyl acetate,CCCCCCCCCCCCCCCCCCOC(=O)C,822-23-1,,,90,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

octanal,CCCCCCCC=O,124-13-0,C8H16O,Aldehydes,105.75,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",37.5,Detailed YSI Database Volume 2.xlsx

octyl laurate,CCCCCCCCCCCC(=O)OCCCCCCCC,5303-24-2,,,84,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

octyl myristate,CCCCCCCCCCCCCC(=O)OCCCCCCCC,16260-26-7,,,71,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

octyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCC,32953-65-4,C26H50O2,Unsaturated esters,131,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

octyl pentanoate,CCCCCCCCOC(=O)CCCC,,,,49,Chen 2024.xlsx,,

octyl valerate,CCCCCCCCOC(=O)CCCC,5451-85-4,,,49,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

oleic acid,CCCCCCCCC=CCCCCCCCC(=O)O,112-80-1,,,46,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

oleyl alcohol,CCCCCCCCC=CCCCCCCCCO,143-28-2,C18H36O ,Alcohols,51,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

oxolane,C1CCOC1,109-99-9,,,,,20.1,Expanded YSI database.csv

p-Cymene,CC1=CC=C(C=C1)C(C)C,99-87-6,C10H14,Aromatics,4,1-s2.0-S0016236121013168-mmc2.xlsx,330.3,1-s2.0-S0016236121013168-mmc2.xlsx

p-cresol,CC1=CC=C(C=C1)O,106-44-5,,phenol,,,104.4,Expanded YSI database.csv

palmitoleyl alcohol,CCCCCCC=CCCCCCCCCO,10378-01-5,C16H32O ,Alcohols,46,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

"para-methane (limonane, 1-methyl-4-isopropylcyclohexane)",CC1CCC(C(C)C)CC1,99-82-1,,terpenes,,,91.985,Expanded YSI database.csv

pentamethylbenzene,CC1=CC(=C(C(=C1C)C)C)C,700-12-9,C11H16,Aromatics,,,481.8,Detailed YSI Database Volume 2.xlsx

pentanal,CCCCC=O,110-62-3,C5H10O,Aldehydes,62.2,1-s2.0-S0016236121013168-mmc2.xlsx,21.1,Detailed YSI Database Volume 2.xlsx

pentyl acetate,CCCCCOC(=O)C,628-63-7,C7H14O2,Saturated esters,23.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",40.4,Detailed YSI Database Volume 2.xlsx

pentyl formate,CCCCCOC=O,638-49-3,C6H12O2,Saturated esters,,,35.7,Detailed YSI Database Volume 2.xlsx

pentyl pentanoate,CCCCCOC(=O)CCCC,2173-56-0,,,28.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

pentyl valerate,CCCCCOC(=O)CCCC,2173-56-0,C10H20O2,Saturated esters,28.8,1-s2.0-S0016236121013168-mmc2.xlsx,,

pentyladamantane,CCCCCC12CC3CC(CC(C3)C1)C2,,,,48.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

perhydrophenanthrene,C1CCC2C(C1)CCC3C2CCCC3,5743-97-5,C14H24 ,Cycloalkanes,38.8,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

phenanthrene,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,85-01-8,C14H10,Aromatics,,,941.7,Detailed YSI Database Volume 2.xlsx

phenetole,CCOC1=CC=CC=C1,103-73-1,,,,,112,Expanded YSI database.csv

phenol,C1=CC=C(C=C1)O,108-95-2,,phenol,,,81.3,Expanded YSI database.csv

phenylacetylene,C#CC1=CC=CC=C1,536-74-3,C8H6,Aromatics,,,216.3,Detailed YSI Database Volume 2.xlsx

pinane,CC1CCC2CC1C2(C)C,473-55-2,,terpenes,,,109.663,Expanded YSI database.csv

propan-2-yl butanoate,CCCC(=O)OC(C)C,,,,,,36.3,Chen 2024.xlsx

propanal (propionaldehyde),CCC=O,123-38-6,C3H6O,Aldehydes,,,13.9,Detailed YSI Database Volume 2.xlsx

propyl acetate,CCCOC(=O)C,109-60-4,C5H10O2,Saturated esters,,,24.4,Detailed YSI Database Volume 2.xlsx

propyl butyrate,CCCC(=O)OCCC,105-66-8,C7H14O2,Saturated esters,,,37.3,Detailed YSI Database Volume 2.xlsx

propyl decanoate,CCCCCCCCCC(=O)OCCC,30673-60-0,C13H26O2 ,Saturated esters,58.45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl formate,CCCOC=O,110-74-7,C4H8O2,Saturated esters,,,20.3,Detailed YSI Database Volume 2.xlsx

propyl laurate,CCCCCCCCCCCC(=O)OCCC,3681-78-5,C15H30O2 ,Saturated esters,71,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl linoleate,CCCCCC=CCC=CCCCCCCCC(=O)OCCC,38433-95-3,C21H38O2,Unsaturated esters,42.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl linolenate,CCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,,,,27,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl myristate,CCCCCCCCCCCCCC(=O)OCCC,14303-70-9,,,71,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl oleate,CCCCCCCCC=CCCCCCCCC(=O)OCCC,111-59-1,C21H40O2,Unsaturated esters,62.33333333,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl palmitate,CCCCCCCCCCCCCCCC(=O)OCCC,2239-78-2,C19H38O2,Saturated esters,84,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl pentanoate,CCCCC(=O)OCCC,141-06-0,,,20.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl prop-2-enoate,CCCOC(=O)C=C,,,,,,30,Chen 2024.xlsx

propyl propionate,CCCOC(=O)CC,106-36-5,C6H12O2,Saturated esters,,,31.9,Detailed YSI Database Volume 2.xlsx

propyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCCC,3634-92-2,C21H42O2,Saturated esters,80.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propyl valerate,CCCCC(=O)OCCC,141-06-0,C8H16O2,Saturated esters,20.7,1-s2.0-S0016236121013168-mmc2.xlsx,,

propyl-2-methyl-2-propenoate,C=C(C)C(=O)OCCC,2210-28-8,C7H12O2,Unsaturated esters,,,37.1,Detailed YSI Database Volume 2.xlsx

propyl-2-propenoate,C=CC(=O)OCCC,925-60-0,C6H10O2,Unsaturated esters,,,30,Detailed YSI Database Volume 2.xlsx

propyladamantane,CCCC12CC3CC(CC(C3)C1)C2,,,,48.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

propylbenzene,CCCC1=CC=CC=C1,103-65-1,C9H12,aromatic,,,235.7,Detailed YSI Database Volume 2.xlsx

propylcyclohexane,CCCC1CCCCC1,1678-92-8,C9H18,cyclic alkanes,52,Chen 2024.xlsx,69.2,Detailed YSI Database Volume 2.xlsx

propylene glycol monomethyl ether acetate,CC(COC)OC(=O)C,108-65-6,C6H12O3,Polyfunctionals,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

pyrene,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,129-00-0,C16H10,Aromatics,,,1250.1,Detailed YSI Database Volume 2.xlsx

quinaldine,CC1=NC2=CC=CC=C2C=C1,91-63-4,,,,,311.187,Expanded YSI database.csv

quinoline,C1=CC=C2C(=C1)C=CC=N2,91-22-5,,,,,214.599,Expanded YSI database.csv

resorcinol,C1=CC(=CC(=C1)O)O,108-46-3,,phenol,,,34.1,Expanded YSI database.csv

rose oxide,CC1CCOC(C1)C=C(C)C,16409-43-1,C10H18O,Other cyclic ethers,30,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

sabinene,CC(C)C12CCC(=C)C1C2,3387-41-5,,terpenes,,,203.716,Expanded YSI database.csv

sec-Butyldecalin,,92369-82-9,C14H26,Cycloalkanes,34,1-s2.0-S0016236121013168-mmc2.xlsx,,

sec-butyl acetate,CCC(C)OC(=O)C,105-46-4,C6H12O2,Saturated esters,,,34.9,Detailed YSI Database Volume 2.xlsx

sec-butyl ether,CCC(C)OC(C)CC,6863-58-7,C8H18O,Acyclic ethers,,,54,Detailed YSI Database Volume 2.xlsx

sec-butylamine,CCC(C)N,13952-84-6,,,,,18.558,Expanded YSI database.csv

sec-butylbenzene,CCC(C)C1=CC=CC=C1,135-98-8,,,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

sec-butyldecalin,CCC(C)C1CCCC2CCCCC12,92369-82-9,,,34,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

sec-butyltetralin,CCC(C)C1CCCc2ccccc12,,,,7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

stearic acid,CCCCCCCCCCCCCCCCCC(=O)O,57-11-4,,,62,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

styrene,C=CC1=CC=CC=C1,100-42-5,C8H8,Aromatics,,,174,Detailed YSI Database Volume 2.xlsx

t-butanol,CC(C)(C)O,75-65-0,,,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tert-Butylcyclohexane,CC(C)(C)C1CCCCC1,3178-22-1,C10H20,Cycloalkanes,29.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

tert-Butyldecalin,CC(C)(C)C1CCCC2C1CCCC2,27193-30-2,C14H26,Cycloalkanes,24,1-s2.0-S0016236121013168-mmc2.xlsx,,

tert-butanol,CC(C)(C)O,75-65-0,C4H10O,saturated alcohols,,,27.5,Detailed YSI Database Volume 2.xlsx

tert-butyl acetate,CC(=O)OC(C)(C)C,540-88-5,C6H12O2,Saturated esters,,,32.7,Detailed YSI Database Volume 2.xlsx

tert-butyl ethyl ether,CCOC(C)(C)C,637-92-3,C6H14O,Acyclic ethers,86.4,1-s2.0-S0016236121013168-mmc2.xlsx,37.9,Detailed YSI Database Volume 2.xlsx

tert-butyl formate,CC(C)(C)OC=O,762-75-4,C5H10O2,Saturated esters,,,30,Detailed YSI Database Volume 2.xlsx

tert-butyl nitrite,CC(C)(C)ON=O,540-80-7,,,,,11.193,Expanded YSI database.csv

tert-butyl propionate,CCC(=O)OC(C)(C)C,20487-40-5,C7H14O2,Saturated esters,,,40.5,Detailed YSI Database Volume 2.xlsx

tert-butylamine,CC(C)(C)N,75-64-9,,,,,21.097,Expanded YSI database.csv

tert-butyldecalin,CC(C)(C)C1CCCC2C1CCCC2,27193-30-2,,,24,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tert-butyltetralin,CC(C)(C)C1CCCC2=CC=CC=C12,42044-20-2,,,17,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tetradecyl acetate,CCCCCCCCCCCCCCOC(=O)C,638-59-5,,,81,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tetradecyl valerate,CCCCCCCCCCCCCCOC(=O)CCCC,,,,68,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tetraethyl orthocarbonate,CCOC(OCC)(OCC)OCC,78-09-1,,POME-related compounds,,,25.1,Expanded YSI database.csv

tetrahydro dicyclopentadiene,,2825-82-3,C10H16 ,Cycloalkanes,20.4,1-s2.0-S0016236121013168-mmc2.xlsx,,

"tetrahydrocarene (1,1,4-trimethylcycloheptane)",CC1CCCC(C)(C)CC1,2158-55-6,,terpenes,,,99.086,Expanded YSI database.csv

tetrahydrodicyclopentadiene,C1CC2C3CCC(C3)C2C1,2825-82-3,,,20.4,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tetrahydrofuran,C1CCOC1,109-99-9,C4H8O,Furans,21.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",20.3,Detailed YSI Database Volume 2.xlsx

tetrahydrofurfuryl acetate,CC(=O)OCC1CCCO1,637-64-9,C7H12O3,Polyfunctionals,18.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tetrahydrofurfuryl alcohol,C1CC(OC1)CO,97-99-4,C5H10O2,Polyfunctionals,17.9,1-s2.0-S0016236121013168-mmc2.xlsx,,

tetrahydropyran,C1CCOCC1,142-68-7,C5H10O,Furans,38.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",26.5,Detailed YSI Database Volume 2.xlsx

"tetrahydrosabinene (1,3-dimethyl-3-isopropylcyclopentane)",CC1CCC(C)(C(C)C)C1,-,,terpenes,,,104.871,Expanded YSI database.csv

tetralin,C1CCC2=CC=CC=C2C1,119-64-2,C10H12,aromatic,13.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",336,Detailed YSI Database Volume 2.xlsx

tetramethoxymethane,COC(OC)(OC)OC,1850-14-2,C5H12O4,Acyclic ethers,,,14.8,Detailed YSI Database Volume 2.xlsx

toluene,CC1=CC=CC=C1,108-88-3,C7H8,Aromatics,6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",170.9,Detailed YSI Database Volume 2.xlsx

"trans 1,2-diphenylethylene",C(=C/c1ccccc1)\c1ccccc1,103-30-0,C14H12,Aromatics,,,602,Detailed YSI Database Volume 2.xlsx

"trans 1,2-diphenylpropene",C/C(=C\c1ccccc1)c1ccccc1,833-81-8,C15H14,Aromatics,,,753.6,Detailed YSI Database Volume 2.xlsx

trans 2-hexene,C/C=C/CCC,4050-45-7,C6H12,alkenes,,,45.8,Detailed YSI Database Volume 2.xlsx

trans 2-octene,C/C=C/CCCCC,13389-42-9,C8H16,Alkenes,,,56.7,Detailed YSI Database Volume 2.xlsx

trans 3-heptene,CCCC=CCC,14686-14-7,C7H14,alkenes,,,53.5,Detailed YSI Database Volume 2.xlsx

trans 3-hexene,CCC=CCC,13269-52-8,C6H12,alkenes,,,47.2,Detailed YSI Database Volume 2.xlsx

trans 3-octene,CCCCC=CCC,14919-01-8,C8H16,alkenes,,,58.8,Detailed YSI Database Volume 2.xlsx

trans 4-octene,CCC/C=C/CCC,14850-23-8,C8H16,alkenes,,,59.8,Detailed YSI Database Volume 2.xlsx

trans-2-hexene,CCCC=CC,4050-45-7,C6H12,Alkenes,,,45.8,1-s2.0-S0016236121013168-mmc2.xlsx

trans-2-octene,CCCCCC=CC,,,,,,56.7,Chen 2024.xlsx

trans-3-heptene,CCCC=CCC,14686-14-7,C7H14,Alkenes,,,53.5,1-s2.0-S0016236121013168-mmc2.xlsx

trans-3-hexene,CCC=CCC,13269-52-8,C6H12,Alkenes,,,47.2,1-s2.0-S0016236121013168-mmc2.xlsx

trans-3-octene,CCCCC=CCC,14919-01-8,C8H16 ,Alkenes,34,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",58.8,1-s2.0-S0016236121013168-mmc2.xlsx

trans-4-Octene,CCCC=CCCC,14850-23-8,C8H16 ,Alkenes,,,59.8,1-s2.0-S0016236121013168-mmc2.xlsx

trans-Methyl crotonate,CC=CC(=O)OC,,,,,,27.3,Chen 2024.xlsx

trans-decalin,C1CCC2CCCCC2C1,91-17-8,,,31.9,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tributylamine,CCCCN(CCCC)CCCC,102-82-9,,,,,53.383,Expanded YSI database.csv

triethylene glycol monomethyl ether,COCCOCCOCCO,112-35-6,C7H16O4,Polyfunctionals,80.7,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

triethyleneglycol dimethyl ether,COCCOCCOCCOC,112-49-2,,,120,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

trilaurin,CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,538-24-9,,,100,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

trilinolein,CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,537-40-6,,,32,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

trilinolenin,CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,14465-68-0,,,23,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

trimethoxymethane,COC(OC)OC,149-73-5,C4H10O3,Acyclic ethers,,,12.8,Detailed YSI Database Volume 2.xlsx

trimyristin,CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,555-45-3,,,100,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

triolein,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,122-32-7,,,45,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tripalmitin,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,555-44-2,,,89,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

triphenylmethane,C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3,519-73-3,C19H16,Aromatics,,,1093.3,Detailed YSI Database Volume 2.xlsx

tripropylene glycol monomethyl ether,CC(COC(C)COC(C)COC)O,25498-49-1,C10H22O4 ,Polyfunctionals,81.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

tristearin,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,555-43-1,,,85,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

valeraldehyde,CCCCC=O,110-62-3,,,65.05,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

vinyl laurate,CCCCCCCCCCCC(=O)OC=C,2146-71-6,C14H26O2,Unsaturated esters,77,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

whiskey lactone,CCCCC1C(CC(=O)O1)C,39212-23-2,C9H16O2,Polyfunctionals,27.2,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

α-methyl-transcinnamaldehyde,C1=CC=C(C=C1)C=CC=O,14371-10-9,,,19.1,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

α-pinene,CC1=CCC2CC1C2(C)C,80-56-8,C10H16 ,Cycloalkanes,23.13333333,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",207.124,Expanded YSI database.csv

β-citronellol,CC(CCO)CCC=C(C)C,106-22-9,C10H20O ,Alcohols,25.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

β-ocimene,C=CC(C)=CCC=C(C)C,13877-91-3,,terpenes,,,213.625,Expanded YSI database.csv

β-pinene,CC1(C2CCC(=C)C1C2)C,127-91-3,C10H16 ,Cycloalkanes,21.25,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",136.906,Expanded YSI database.csv

γ-terpinene,CC1=CCC(=CC1)C(C)C,99-85-4,C10H16 ,Cycloalkanes,20.3,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

γ-undecanolactone,CCCCCCCCC1CC(=O)O1,104-67-6,C11H20O2,Polyfunctionals,52.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

δ-undecalactone,CCCCCCC1CCCC(=O)O1,710-04-3,C10H18O2,Polyfunctionals,48.6,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,

ε-decalactone,CCCCC1CCCCC(=O)O1,5579-78-2,C10H18O2,Polyfunctionals,40.5,"Schweidtmann 2020 IQT-DCN, (D)CN.xlsx",,