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18e2593

Name,SMILES,density,Source
"(E)-3,4-Dimethylpent-2-ene",CC=C(C)C(C)C,712.6,Chen 2024.xlsx
"1,1,2-trimethylcyclohexane",CC1CCCCC1(C)C,798.6,Chen 2024.xlsx
"1,1,2-trimethylcyclopentane",CC1CCCC1(C)C,769.3173663,Saldana 2012_filtered
"1,1,3-trimethylcyclohexane",CC1CCCC(C)(C)C1,775.10746,Saldana 2012_filtered
"1,1,3-trimethylcyclopentane",CC1CCC(C)(C)C1,743.9273048,Saldana 2012_filtered
"1,1-Dimethylethyl Ester",CC(C)(C)OC=O,889,Chen 2024.xlsx
"1,1-dimethylcyclohexane",CC1(C)CCCCC1,776.7358941,Saldana 2012_filtered
"1,1-dimethylcyclopentane",CC1(C)CCCC1,749.8862146,Saldana 2012_filtered
"1,1-diphenylethane",CC(c1ccccc1)c1ccccc1,995.6733984,Saldana 2012_filtered
"1,2,3,4-tetrahydronaphthalene",C1CCC2=CC=CC=C2C1,965,Chen 2024.xlsx
"1,2,3,4-tetramethylbenzene",CC1=C(C(=C(C=C1)C)C)C,904.6,Chen 2024.xlsx
"1,2,3,5-tetramethylbenzene",CC1=CC(=C(C(=C1)C)C)C,890.4,Chen 2024.xlsx
"1,2,3,6-tetrahydrobenzyl alcohol",OCC1CCC=CC1,961.005258,Saldana 2012_filtered
"1,2,3-trimethyl-4-ethylbenzene",CCc1ccc(C)c(C)c1C,897.9802082,Saldana 2012_filtered
"1,2,3-trimethylbenzene",CC1=C(C(=CC=C1)C)C,890.6,Chen 2024.xlsx
"1,2,4,5-tetramethylbenzene",CC1=CC(=C(C=C1C)C)C,868,Chen 2024.xlsx
"1,2,4-trimethyl-3-ethylbenzene",CCc1c(C)ccc(C)c1C,890.9803881,Saldana 2012_filtered
"1,2,4-trimethyl-5-ethylbenzene",CCc1cc(C)c(C)cc1C,878.9807176,Saldana 2012_filtered
"1,2,4-trimethylbenzene",CC1=CC(=C(C=C1)C)C,871.71,Chen 2024.xlsx
"1,2-Dimethylcyclopentane",CC1CCCC1C,764,Chen 2024.xlsx
"1,2-butanediol",CCC(O)CO,998.8561035,Saldana 2012_filtered
"1,2-dimethylcyclohexane",CC1CCCCC1C,783.4,Chen 2024.xlsx
"1,2-hexadiene",CCCC=C=C,710.1807082,Saldana 2012_filtered
"1,2-pentadiene",CCC=C=C,687.5731999,Saldana 2012_filtered
"1,2-propylene glycol",OCC(C)O,1032.715421,Saldana 2012_filtered
"1,3,5,7-cyclooctatetraene",C1=CC=CC=CC=C1,917.0788121,Saldana 2012_filtered
"1,3,5-triisopropylbenzene",CC(C)c1cc(cc(c1)C(C)C)C(C)C,846.5329408,Saldana 2012_filtered
"1,3,5-trimethylbenzene",CC1=CC(=CC(=C1)C)C,861.1,Chen 2024.xlsx
"1,3-Dimethyl-5-Ethylbenzene",CCC1=CC(=CC(=C1)C)C,864.4,Chen 2024.xlsx
"1,3-Dimethylcyclopentane",CC1CCC(C1)C,740.2,Chen 2024.xlsx
"1,3-butadiene",C=CC=C,614.791941,Saldana 2012_filtered
"1,3-butanediol",OCCC(C)O,1000.162858,Saldana 2012_filtered
"1,3-cyclohexadiene",C1CC=CC=C1,844,Chen 2024.xlsx
"1,3-diethylbenzene",CCC1=CC(=CC=C1)CC,859.7,Chen 2024.xlsx
"1,3-dimethyladamantane",CC12CC3CC(C1)CC(C)(C3)C2,901.6081536,Saldana 2012_filtered
"1,3-dimethylbenzene",CC1=CC(=CC=C1)C,859.9,Chen 2024.xlsx
"1,3-propylene glycol",OCCCO,1049.456193,Saldana 2012_filtered
"1,4-butanediol",OCCCCO,1012.869919,Saldana 2012_filtered
"1,4-cyclohexadiene",C1C=CCC=C1,857.3,Chen 2024.xlsx
"1,4-diethyl-Benzene",CCC1=CC=C(C=C1)CC,861.9,Chen 2024.xlsx
"1,4-hexadiene",C=CCC=CC,694.9841422,Saldana 2012_filtered
"1,4-pentadiene",C=CCC=C,653.1332346,Saldana 2012_filtered
"1,5,9-cyclododecatriene",C1C=CCCC=CCCC=CC1,889.4740134,Saldana 2012_filtered
"1,5-hexadiene",C=CCCC=C,688.5851557,Saldana 2012_filtered
"1,5-pentanediol",OCCCCCO,985.7776742,Saldana 2012_filtered
"1,9-decadiene",C=CCCCCCCC=C,748.346817,Saldana 2012_filtered
1-Butene,CCC=C,577,Chen 2024.xlsx
"1-Methyl-1,4-cyclohexadiene",CC1=CCC=CC1,837.9,Chen 2024.xlsx
1-Methyl-3-(1-methylethyl)benzene,CC1=CC(=CC=C1)C(C)C,861,Chen 2024.xlsx
1-Pentene,CCCC=C,645.8,Chen 2024.xlsx
1-Phenyl-2-methylpropane,CC(C)CC1=CC=CC=C1,849,Chen 2024.xlsx
1-butanol,CCCCO,805.8,Chen 2024.xlsx
1-butene,CCC=C,586.9001604,Saldana 2012_filtered
1-cis-2-trans-3-trimethylcyclopentane,CC1CCC(C)C1C,766.1005936,Saldana 2012_filtered
1-cis-2-trans-4-trimethylcyclopentane,CC1CC(C)C(C)C1,753.2353732,Saldana 2012_filtered
1-decene,CCCCCCCCC=C,736.9985929,Saldana 2012_filtered
1-dodecanol,CCCCCCCCCCCCO,831.1811444,Saldana 2012_filtered
1-dodecene,CCCCCCCCCCC=C,756.5376189,Saldana 2012_filtered
1-ethenyl-2-ethylBenzene,CCC1=CC=CC=C1C=C,911.4,Chen 2024.xlsx
1-ethenyl-4-ethylBenzene,CCC1=CC=C(C=C1)C=C,897.6,Chen 2024.xlsx
1-ethoxy-2-propanol,CCOCC(C)O,894.9631716,Saldana 2012_filtered
"1-ethyl-2,3-dimethylBenzene",CCC1=CC=CC(=C1C)C,892,Chen 2024.xlsx
1-ethyl-2-isopropylbenzene,CCc1ccccc1C(C)C,884.0426825,Saldana 2012_filtered
1-ethyl-2-methylbenzene,CCC1=CC=CC=C1C,880.8,Chen 2024.xlsx
1-ethyl-3-methylBenzene,CCC1=CC=CC(=C1)C,862.3,Chen 2024.xlsx
1-ethyl-4-methylBenzene,CCC1=CC=C(C=C1)C,860.9,Chen 2024.xlsx
1-ethylcyclohexene,CCC1=CCCCC1,817.6341908,Saldana 2012_filtered
1-ethylnaphthalene,CCc1cccc2ccccc12,1004.283927,Saldana 2012_filtered
1-ethyltetralin,CCC1CCCc2ccccc12,950.4483668,Saldana 2012_filtered
1-heptanol,CCCCCCCO,820.8869362,Saldana 2012_filtered
1-heptene,CCCCCC=C,692.9,Chen 2024.xlsx
1-heptyne,CCCCCC#C,728.7519787,Saldana 2012_filtered
1-hexadecene,CCCCCCCCCCCCCCC=C,778.2171009,Saldana 2012_filtered
1-hexene,CCCCC=C,668.9,Chen 2024.xlsx
1-hexyne,CCCCC#C,711.9385812,Saldana 2012_filtered
1-isopropyl-4-methylbenzene,CC1=CC=C(C=C1)C(C)C,862,Chen 2024.xlsx
1-methyl-1-cyclohexene,CC1=CCCCC1,809.9,Chen 2024.xlsx
1-methyl-1-ethylcyclopentane,CCC1(C)CCCC1,776.6797878,Saldana 2012_filtered
1-methyl-2-(1-methylethyl)-Benzene,CC1=CC=CC=C1C(C)C,876.6,Chen 2024.xlsx
1-methyl-2-n-propylbenzene,CCCc1ccccc1C,869.6799895,Saldana 2012_filtered
1-methyl-2-propylBenzene,CCCC1=CC=CC=C1C,874.4,Chen 2024.xlsx
1-methyl-3-n-propylbenzene,CCCc1cccc(C)c1,856.9471601,Saldana 2012_filtered
1-methyl-3-propylBenzene,CCCC1=CC=CC(=C1)C,861,Chen 2024.xlsx
1-methyl-4-n-propylbenzene,CCCc1ccc(C)cc1,854.3791193,Saldana 2012_filtered
1-methyl-4-propylbenzene,CCCC1=CC=C(C=C1)C,858,Chen 2024.xlsx
1-methylcycloheptene,CC1=CCCCCC1,813,Chen 2024.xlsx
1-methylcyclohexanol,CC1(O)CCCCC1,924.8908075,Saldana 2012_filtered
1-methylcyclopentene,CC1=CCCC1,776.5,Chen 2024.xlsx
1-methylindene,CC1C=Cc2ccccc12,969.0424684,Saldana 2012_filtered
1-methylnaphthalene,Cc1cccc2ccccc12,1016.517299,Saldana 2012_filtered
1-methylvinyl acetate,CC(=C)OC(=O)C,912.4005198,Saldana 2012_filtered
"1-n-hexyl-1,2,3,4-tetrahydronaphthalene",CCCCCCC1CCCc2ccccc12,917.5902242,Saldana 2012_filtered
1-n-pentylnaphthalene,CCCCCc1cccc2ccccc12,962.1681938,Saldana 2012_filtered
1-n-propylnaphthalene,CCCc1cccc2ccccc12,987.3323328,Saldana 2012_filtered
1-nonanol,CCCCCCCCCO,824.3856166,Saldana 2012_filtered
1-nonene,CCCCCCCC=C,725.3,Chen 2024.xlsx
1-nonyne,CCCCCCCC#C,753.7872271,Saldana 2012_filtered
1-octadecanol,CCCCCCCCCCCCCCCCCCO,855.5716364,Saldana 2012_filtered
1-octanol,CCCCCCCCO,826.2,Chen 2024.xlsx
1-octene,CCCCCCC=C,711,Chen 2024.xlsx
1-octyne,CCCCCCC#C,742.1531392,Saldana 2012_filtered
1-pentadecene,CCCCCCCCCCCCCC=C,775.0877709,Saldana 2012_filtered
1-pentanol,CCCCCO,810.91,Chen 2024.xlsx
1-pentene,CCCC=C,636.1334562,Saldana 2012_filtered
1-pentene-3-yne,CC#CC=C,733.8548563,Saldana 2012_filtered
1-pentyne,CCCC#C,689.2761254,Saldana 2012_filtered
1-phenyl-1-propanol,CCC(O)c1ccccc1,991.4839535,Saldana 2012_filtered
1-phenylnaphthalene,c1ccc(cc1)c1cccc2ccccc12,1089.986364,Saldana 2012_filtered
1-propanol,CCCO,799.6,Chen 2024.xlsx
1-tetradecene,CCCCCCCCCCCCC=C,767.6382543,Saldana 2012_filtered
1-tridecene,CCCCCCCCCCCC=C,761.6573206,Saldana 2012_filtered
1-undecanol,CCCCCCCCCCCO,829.8853829,Saldana 2012_filtered
1-undecene,CCCCCCCCCC=C,746.8908385,Saldana 2012_filtered
"2,2,3,3-tetramethylbutane",CC(C)(C)C(C)(C)C,710,Chen 2024.xlsx
"2,2,3,3-tetramethylhexane",CCCC(C)(C)C(C)(C)C,760.8299415,Saldana 2012_filtered
"2,2,3,3-tetramethylpentane",CCC(C)(C)C(C)(C)C,723,Chen 2024.xlsx
"2,2,3,4-tetramethylpentane",CC(C)C(C)C(C)(C)C,720,Chen 2024.xlsx
"2,2,3-Trimethylpentane",CCC(C)C(C)(C)C,712.07,Chen 2024.xlsx
"2,2,3-trimethylbutane",CC(C)C(C)(C)C,685.76,Chen 2024.xlsx
"2,2,3-trimethylhexane",CCCC(C)C(C)(C)C,729.2,Chen 2024.xlsx
"2,2,3-trimethylpentane",CCC(C)C(C)(C)C,712.0434794,Saldana 2012_filtered
"2,2,4,4,6,8,8-heptamethylnonane",CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,781.6673363,Saldana 2012_filtered
"2,2,4,4-tetramethylpentane",CC(C)(C)CC(C)(C)C,719.8,Chen 2024.xlsx
"2,2,4-Trimethyl-3-pentanone",CC(C)C(=O)C(C)(C)C,807.5,Chen 2024.xlsx
"2,2,4-Trimethylhexane",CCC(C)CC(C)(C)C,711,Chen 2024.xlsx
"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,687.77,Chen 2024.xlsx
"2,2,5,5-tetramethylhexane",CC(C)(C)CCC(C)(C)C,714.7804758,Saldana 2012_filtered
"2,2,5-Trimethylhexane",CC(C)CCC(C)(C)C,707.5,Chen 2024.xlsx
"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,703.2098878,Saldana 2012_filtered
"2,2-Dimethyl-1-pentanol",CCCC(C)(C)CO,837.9,Chen 2024.xlsx
"2,2-Dimethyl-1-propanol",CC(C)(C)CO,812,Chen 2024.xlsx
"2,2-Dimethyl-3-Hexene",CCC=CC(C)(C)C,704.8,Chen 2024.xlsx
"2,2-Dimethylpropane",CC(C)(C)C,649,Chen 2024.xlsx
"2,2-dimethyl-3-ethylpentane",CCC(CC)C(C)(C)C,722,Chen 2024.xlsx
"2,2-dimethylbutane",CCC(C)(C)C,644.63,Chen 2024.xlsx
"2,2-dimethylcyclohexan-1-one",CC1(CCCCC1=O)C,914.7,Chen 2024.xlsx
"2,2-dimethylheptane",CCCCCC(C)(C)C,715.7,Chen 2024.xlsx
"2,2-dimethylhexane",CCCCC(C)(C)C,691.12,Chen 2024.xlsx
"2,2-dimethyloctane",CCCCCCC(C)(C)C,720.7847627,Saldana 2012_filtered
"2,2-dimethylpentane",CCCC(C)(C)C,669.58,Chen 2024.xlsx
"2,3,3,4-tetramethylpentane",CC(C)C(C)(C)C(C)C,720,Chen 2024.xlsx
"2,3,3-Trimethylbutanol",CC(CO)C(C)(C)C,823.8,Chen 2024.xlsx
"2,3,3-trimethyl-1-butene",CC(=C)C(C)(C)C,700.54,Chen 2024.xlsx
"2,3,3-trimethylhexane",CCCC(C)(C)C(C)C,732.3,Chen 2024.xlsx
"2,3,3-trimethylpentane",CCC(C)(C)C(C)C,722.32,Chen 2024.xlsx
"2,3,4,5-tetramethylhexane",CC(C)C(C)C(C)C(C)C,759.3,Chen 2024.xlsx
"2,3,4-trimethylhexane",CCC(C)C(C)C(C)C,734.7,Chen 2024.xlsx
"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,715.03,Chen 2024.xlsx
"2,3,5-Trimethylhexane",CC(C)CC(C)C(C)C,721.9,Chen 2024.xlsx
"2,3-Butanedione",CC(=O)C(=O)C,990,Chen 2024.xlsx
"2,3-Dimethylhexane",CCCC(C)C(C)C,708.09,Chen 2024.xlsx
"2,3-butanediol",CC(O)C(C)O,987.095313,Saldana 2012_filtered
"2,3-dimethyl-1,3-butadiene",CC(=C)C(=C)C,722.1818881,Saldana 2012_filtered
"2,3-dimethyl-1-butene",CC(=C)C(C)C,673.2169284,Saldana 2012_filtered
"2,3-dimethyl-1-hexene",CCCC(C)C(=C)C,717.184646,Saldana 2012_filtered
"2,3-dimethyl-2-butanol",CC(C)C(C)(C)O,815.5,Chen 2024.xlsx
"2,3-dimethyl-2-butene",CC(=C(C)C)C,703.4385976,Saldana 2012_filtered
"2,3-dimethylbutane",CC(C)C(C)C,656.98,Chen 2024.xlsx
"2,3-dimethyldecane",CCCCCCCC(C)C(C)C,752.097159,Saldana 2012_filtered
"2,3-dimethylheptane",CCCCC(C)C(C)C,725.8,Chen 2024.xlsx
"2,3-dimethyloctane",CCCCCC(C)C(C)C,734.1324354,Saldana 2012_filtered
"2,3-dimethylpentane",CCC(C)C(C)C,689.6,Chen 2024.xlsx
"2,3-dimethylundecane",CCCCCCCCC(C)C(C)C,765.0059695,Saldana 2012_filtered
"2,3-epoxy-1-propanol",OCC1CO1,1114.289399,Saldana 2012_filtered
"2,3-pentadiene",CC=C=CC,689.9572956,Saldana 2012_filtered
"2,4,4-trimethyl-1-pentene",CC(=C)CC(C)(C)C,710.7885256,Saldana 2012_filtered
"2,4,4-trimethyl-2-pentene",CC(=CC(C)(C)C)C,717.5886115,Saldana 2012_filtered
"2,4,4-trimethylhexane",CCC(C)(C)CC(C)C,719.6,Chen 2024.xlsx
"2,4,6,8,10,12,14-Heptaoxapentadecane",COCOCOCOCOCOCOC,1130,Chen 2024.xlsx
"2,4,6,8,10,12-Hexaoxatridecane",COCOCOCOCOCOC,1100,Chen 2024.xlsx
"2,4,6,8,10-Pentaoxaundecane",COCOCOCOCOC,1060,Chen 2024.xlsx
"2,4,6,8-Tetraoxanonane",COCOCOCOC,1020,Chen 2024.xlsx
"2,4,6-Trioxaheptane",COCOCOC,960,Chen 2024.xlsx
"2,4-Dimethyl-2-pentene",CC(C)C=C(C)C,695.5,Chen 2024.xlsx
"2,4-Dimethyl-3-pentanone",CC(C)C(=O)C(C)C,803.9,Chen 2024.xlsx
"2,4-dimethyl-3-ethylpentane",CCC(C(C)C)C(C)C,734.0808904,Saldana 2012_filtered
"2,4-dimethylhexane",CCC(C)CC(C)C,696.2,Chen 2024.xlsx
"2,4-dimethyloctane",CCCCC(C)CC(C)C,722.584626,Saldana 2012_filtered
"2,4-dimethylpentane",CC(C)CC(C)C,674.5,Chen 2024.xlsx
"2,4-diphenyl-4-methylpentene-1",C=C(CC(C)(C)c1ccccc1)c1ccccc1,984.9708244,Saldana 2012_filtered
"2,4-pentanediol",CC(O)CC(C)O,955.9914663,Saldana 2012_filtered
"2,4-xylenol",Cc1ccc(O)c(C)c1,1015.968016,Saldana 2012_filtered
"2,5-Dimethyl-2-Hexene",CC(C)CC=C(C)C,726.5,Chen 2024.xlsx
"2,5-Dimethyl-3-Hexene",CC(C)C=CC(C)C,712.2,Chen 2024.xlsx
"2,5-Dimethylhexa-2,4-Diene",CC(=CC=C(C)C)C,764.6,Chen 2024.xlsx
"2,5-dimethylheptane",CCC(C)CCC(C)C,714,Chen 2024.xlsx
"2,5-dimethylhexane",CC(C)CCC(C)C,689.34,Chen 2024.xlsx
"2,5-dimethyloctane",CCCC(C)CCC(C)C,726.3835468,Saldana 2012_filtered
"2,6-Dimethyl-4-heptanone",CC(C)CC(=O)CC(C)C,801.2,Chen 2024.xlsx
"2,6-dimethylcyclohexan-1-one",CC1CCCC(C1=O)C,915,Chen 2024.xlsx
"2,6-dimethylheptane",CC(C)CCCC(C)C,709.8,Chen 2024.xlsx
"2,6-dimethyloctane",CCC(C)CCCC(C)C,723.5877118,Saldana 2012_filtered
"2,7-dimethyloctane",CC(C)CCCCC(C)C,720.1871797,Saldana 2012_filtered
2-(2-butoxyethoxy)ethanol,CCCCOCCOCCO,948.061063,Saldana 2012_filtered
2-(2-ethoxyethoxy)ethanol,OCCOCCOCC,984.2882913,Saldana 2012_filtered
2-(2-hexoxyethoxy)ethanol,CCCCCCOCCOCCO,926.9864914,Saldana 2012_filtered
2-(2-methoxyethoxy)ethanol,COCCOCCO,1017.428656,Saldana 2012_filtered
2-Butene,CC=CC,636,Chen 2024.xlsx
2-Ethoxypropane,CCOC(C)C,721.1,Chen 2024.xlsx
2-Ethyl-3-methylbut-1-ene,CCC(=C)C(C)C,718.6,Chen 2024.xlsx
2-Heptene,CCCCC=CC,713,Chen 2024.xlsx
"2-Methyl-1,5-hexadiene",CC(=C)CCC=C,723,Chen 2024.xlsx
2-Methyl-1-butanol,CCC(C)CO,814.78,Chen 2024.xlsx
2-Methyl-1-propanol,CC(C)CO,798.03,Chen 2024.xlsx
"2-Methyl-2,4-hexadiene",CC=CC=C(C)C,743.9,Chen 2024.xlsx
2-Methyl-2-hexanol,CCCCC(C)(C)O,809.4,Chen 2024.xlsx
2-Methyl-2-hexene,CCCC=C(C)C,704.1,Chen 2024.xlsx
2-Methyl-2-propanol,CC(C)(C)O,781,Chen 2024.xlsx
2-Methyl-3-ethylpentane,CCC(CC)C(C)C,719.32,Chen 2024.xlsx
2-Methyl-3-heptene,CCCC=CC(C)C,725,Chen 2024.xlsx
2-Methyl-3-hexene,CCC=CC(C)C,694.2,Chen 2024.xlsx
2-Methylpropane,CC(C)C,550.9,Chen 2024.xlsx
2-Propenylbenzene,C=CCC1=CC=CC=C1,923.7,Chen 2024.xlsx
2-acetoacetoxy ethyl methacrylate,CC(=O)CC(=O)OCCOC(=O)C(=C)C,1112.999849,Saldana 2012_filtered
2-butanol,CCC(C)O,802.4,Chen 2024.xlsx
2-butoxyethanol,CCCCOCCO,896.7734762,Saldana 2012_filtered
2-butylfuran,CCCCC1=CC=CO1,898.3,Chen 2024.xlsx
2-ethoxyethanol,OCCOCC,926.5520252,Saldana 2012_filtered
"2-ethyl-1,4-dimethylBenzene",CCC1=C(C=CC(=C1)C)C,877.7,Chen 2024.xlsx
2-ethyl-1-butanol,CCC(CC)CO,829.526129,Saldana 2012_filtered
2-ethyl-1-butene,CCC(=C)CC,691.4,Chen 2024.xlsx
2-ethyl-1-hexanol,CCCCC(CC)CO,829.2094263,Saldana 2012_filtered
2-ethyl-1-hexene,CCCCC(=C)CC,722.7840568,Saldana 2012_filtered
2-ethyl-1-pentene,CCCC(=C)CC,707.9,Chen 2024.xlsx
2-ethyl-m-xylene,CCc1c(C)cccc1C,886.3767286,Saldana 2012_filtered
2-ethyl-p-xylene,CCc1cc(C)ccc1C,873.1830835,Saldana 2012_filtered
2-ethylfuran,CCC1=CC=CO1,901.8,Chen 2024.xlsx
2-ethylhexyl acetate,CCCCC(CC)COC(=O)C,869.6864463,Saldana 2012_filtered
2-ethylhexyl acrylate,CCCCC(CC)COC(=O)C=C,879.9882676,Saldana 2012_filtered
2-ethylnaphthalene,CCc1ccc2ccccc2c1,988.325678,Saldana 2012_filtered
2-ethyltetrahydrofuran,CCC1CCCO1,853.9,Chen 2024.xlsx
2-furfuryl alcohol,C1=COC(=C1)CO,1133,Chen 2024.xlsx
2-heptanol,CCCCCC(C)O,813.5488216,Saldana 2012_filtered
2-hexanol,CCCCC(C)O,810.14,Chen 2024.xlsx
2-hexyne,CCCC#CC,726.7819297,Saldana 2012_filtered
2-hydroxyethyl methacrylate,CC(=C)C(=O)OCCO,1063.9873,Saldana 2012_filtered
2-hydroxypropyl methacrylate,CC(O)COC(=O)C(=C)C,1026.983455,Saldana 2012_filtered
2-methoxy propanol-1,CC(CO)OC,934.014044,Saldana 2012_filtered
2-methoxyethanol,COCCO,960.2517195,Saldana 2012_filtered
2-methyl tetrahydrofuran,CC1CCCO1,854,Chen 2024.xlsx
"2-methyl-1,3-butadiene",CC(=C)C=C,681,Chen 2024.xlsx
2-methyl-1-butanol,CCC(C)CO,815.2322268,Saldana 2012_filtered
2-methyl-1-heptanol,CCCCCC(C)CO,798.688324,Saldana 2012_filtered
2-methyl-1-hexanol,CCCCC(C)CO,822.9843704,Saldana 2012_filtered
2-methyl-1-pentanol,CCCC(C)CO,820.6,Chen 2024.xlsx
2-methyl-1-propanol,OCC(C)C,799.401456,Saldana 2012_filtered
2-methyl-2-butanol,CCC(C)(C)O,804.01,Chen 2024.xlsx
2-methyl-2-butene,CC=C(C)C,656.94,Chen 2024.xlsx
2-methyl-2-heptene,CCCCC=C(C)C,720.5,Chen 2024.xlsx
2-methyl-2-pentanol,CCCC(C)(C)O,809.5,Chen 2024.xlsx
2-methyl-2-pentene,CCC=C(C)C,690.4,Chen 2024.xlsx
2-methyl-3-buten-2-ol,CC(C)(C=C)O,820,Chen 2024.xlsx
2-methyl-3-hexanone,CCCC(=O)C(C)C,842.8,Chen 2024.xlsx
2-methyl-3-pentanone,CCC(=O)C(C)C,800,Chen 2024.xlsx
2-methyl-dodecan-1-ol,CCCCCCCCCCC(C)CO,843.9806403,Saldana 2012_filtered
2-methylbutane,CCC(C)C,619.7,Chen 2024.xlsx
2-methyldecane,CCCCCCCCC(C)C,733.006366,Saldana 2012_filtered
2-methylfuran,CC1=CC=CO1,916,Chen 2024.xlsx
2-methylheptane,CCCCCC(C)C,693.92,Chen 2024.xlsx
2-methylhexane,CCCCC(C)C,678.9,Chen 2024.xlsx
2-methylindene,CC1=Cc2ccccc2C1,971.5420473,Saldana 2012_filtered
2-methylnaphthalene,CC1=CC2=CC=CC=C2C=C1,1004.4,Chen 2024.xlsx
2-methylnonane,CCCCCCCC(C)C,722.4779147,Saldana 2012_filtered
2-methyloctane,CCCCCCC(C)C,713.5,Chen 2024.xlsx
2-methylpentane,CCCC(C)C,657.02,Chen 2024.xlsx
2-methylpropyl ethanoate,CC(C)COC(=O)C,867.6907358,Saldana 2012_filtered
2-methylpropyl methanoate,O=COCC(C)C,880.9880442,Saldana 2012_filtered
2-nonanol,CCCCCCCC(C)O,819.0438263,Saldana 2012_filtered
2-octanol,CCCCCCC(C)O,815.4109015,Saldana 2012_filtered
2-octene,CCCCCC=CC,725,Chen 2024.xlsx
2-pentanol,CCCC(C)O,805.24,Chen 2024.xlsx
2-pentene,CCC=CC,650.6,Chen 2024.xlsx
2-pentyne,CCC#CC,705.4198591,Saldana 2012_filtered
2-phenylbutene-1,CCC(=C)c1ccccc1,886.971537,Saldana 2012_filtered
2-propanol,CC(C)O,780.98,Chen 2024.xlsx
"3,3,4-Trimethylhexane",CCC(C)C(C)(C)CC,722,Chen 2024.xlsx
"3,3,5-trimethylheptane",CCC(C)CC(C)(C)CC,738.8829924,Saldana 2012_filtered
"3,3-DIMETHYLHEPTANE",CCCCC(C)(C)CC,727,Chen 2024.xlsx
"3,3-Diethylpentane",CCC(CC)(CC)CC,748.68,Chen 2024.xlsx
"3,3-Dimethyl-1-pentene",CCC(C)(C)C=C,696.1,Chen 2024.xlsx
"3,3-Dimethyl-2-butanone",CC(=O)C(C)(C)C,722.9,Chen 2024.xlsx
"3,3-Dimethylpentan-1-ol",CCC(C)(C)CCO,832,Chen 2024.xlsx
"3,3-diethylpentane",CCC(CC)(CC)CC,749.9716973,Saldana 2012_filtered
"3,3-dimethyl-1-butanol",CC(C)(C)CCO,809.7,Chen 2024.xlsx
"3,3-dimethyl-1-butene",CC(C)(C)C=C,647.86,Chen 2024.xlsx
"3,3-dimethylcyclohexan-1-one",CC1(CCCC(=O)C1)C,906,Chen 2024.xlsx
"3,3-dimethylhexane",CCCC(C)(C)CC,705.96,Chen 2024.xlsx
"3,3-dimethylpentane",CCC(C)(C)CC,689.09,Chen 2024.xlsx
"3,4,4-Trimethyl-2-pentene",CC=C(C)C(C)(C)C,735,Chen 2024.xlsx
"3,4-Dimethyl-1-pentene",CC(C)C(C)C=C,701,Chen 2024.xlsx
"3,4-dimethylheptane",CCCC(C)C(C)CC,731.4,Chen 2024.xlsx
"3,4-dimethylhexane",CCC(C)C(C)CC,715.16,Chen 2024.xlsx
"3,5-dimethylheptane",CCC(C)CC(C)CC,719.9,Chen 2024.xlsx
3-Ethyl-1-pentene,CCC(CC)C=C,694.8,Chen 2024.xlsx
"3-Ethyl-2,4-dimethylpentane",CCC(C(C)C)C(C)C,736.5,Chen 2024.xlsx
3-Ethyl-4-methylhexane,CCC(C)C(CC)CC,738,Chen 2024.xlsx
3-Ethylheptane,CCCCC(CC)CC,725.1,Chen 2024.xlsx
3-Ethylhexane,CCCC(CC)CC,709.48,Chen 2024.xlsx
3-Heptanone,CCCCC(=O)CC,812.8,Chen 2024.xlsx
3-Heptene,CCCC=CCC,701.6,Chen 2024.xlsx
3-Hexene,CCC=CCC,678.8,Chen 2024.xlsx
3-Methyl-1-Heptene,CCCCC(C)C=C,719,Chen 2024.xlsx
3-Methyl-1-butanol,CC(C)CCO,806.31,Chen 2024.xlsx
3-Methyl-1-butene,CC(C)C=C,621.3,Chen 2024.xlsx
3-Methyl-3-ethylpentane,CCC(C)(CC)CC,723.54,Chen 2024.xlsx
3-Methyl-3-hexene,CCC=C(C)CC,714,Chen 2024.xlsx
3-Methylfuran,CC1=COC=C1,923,Chen 2024.xlsx
3-Methyloctane,CCCCCC(C)CC,720.5,Chen 2024.xlsx
3-Pentanone,CCC(=O)CC,810.09,Chen 2024.xlsx
3-ethyl-1-pentene,CCC(CC)C=C,691.6815183,Saldana 2012_filtered
3-ethyl-o-xylene,CCc1cccc(C)c1C,888.0812993,Saldana 2012_filtered
3-ethylheptane,CCCCC(CC)CC,722.4866293,Saldana 2012_filtered
3-ethylpentane,CCC(CC)CC,693.77,Chen 2024.xlsx
3-heptanol,CCCCC(O)CC,816.1311775,Saldana 2012_filtered
3-hexanol,CCCC(O)CC,814.46159,Saldana 2012_filtered
3-hexanone,CCCC(=O)CC,821.6,Chen 2024.xlsx
3-hexyne,CCC#CCC,717.7872055,Saldana 2012_filtered
"3-methyl-1,2-butadiene",C=C=C(C)C,680.6048287,Saldana 2012_filtered
"3-methyl-1,4-pentadiene",C=CC(C)C=C,690.00624,Saldana 2012_filtered
3-methyl-1-butanol,OCCC(C)C,806.8208272,Saldana 2012_filtered
3-methyl-1-butyne,C#CC(C)C,659.9858068,Saldana 2012_filtered
3-methyl-1-hexene,CCCC(C)C=C,694.5,Chen 2024.xlsx
3-methyl-1-pentanol,OCCC(C)CC,820.0341888,Saldana 2012_filtered
3-methyl-1-pentene,CCC(C)C=C,670,Chen 2024.xlsx
3-methyl-2-butanol,CC(C)C(C)O,812.31,Chen 2024.xlsx
3-methyl-2-pentanol,CCC(C)C(C)O,811,Chen 2024.xlsx
3-methyl-3-pentanol,CCC(C)(O)CC,823.3814339,Saldana 2012_filtered
3-methylbutyl 3-methylbutanoate,CC(C)CCOC(=O)CC(C)C,854.0878868,Saldana 2012_filtered
3-methylbutyl butanoate,CCCC(=O)OCCC(C)C,859.4380494,Saldana 2012_filtered
3-methylbutyl ethanoate,CC(C)CCOC(=O)C,868.4632011,Saldana 2012_filtered
3-methylcyclopentene,CC1CCC=C1,757.8814967,Saldana 2012_filtered
3-methylheptane,CCCCC(C)CC,701.75,Chen 2024.xlsx
3-methylhexane,CCCC(C)CC,687,Chen 2024.xlsx
3-methylnonane,CCCCCCC(C)CC,729.5777705,Saldana 2012_filtered
3-methyloctane,CCCCCC(C)CC,716.7921029,Saldana 2012_filtered
3-methylpentane,CCC(C)CC,659.76,Chen 2024.xlsx
3-methylundecane,CCCCCCCCC(C)CC,748.2383684,Saldana 2012_filtered
3-pentanol,CCC(O)CC,815.6463131,Saldana 2012_filtered
3-phenyl-1-propanol,OCCCc1ccccc1,994.9840617,Saldana 2012_filtered
"4,4-Dimethyl-1-pentanol",CC(C)(C)CCCO,815,Chen 2024.xlsx
"4,4-Dimethyl-1-pentene",CC(C)(C)CC=C,680.2,Chen 2024.xlsx
"4,4-Dimethyl-2-pentene",CC=CC(C)(C)C,712,Chen 2024.xlsx
"4,4-dimethyl-2-pentanone",CC(=O)CC(C)(C)C,816.5,Chen 2024.xlsx
4-Ethyl-2-methylhexane,CCC(CC)CC(C)C,721,Chen 2024.xlsx
4-Heptanone,CCCC(=O)CCC,818.5,Chen 2024.xlsx
4-Methyl-2-hexene,CCC(C)C=CC,700.7,Chen 2024.xlsx
4-Methyl-cis-2-pentene,CC=CC(C)C,670.2,Chen 2024.xlsx
4-Methyloctane,CCCCC(C)CCC,720.17,Chen 2024.xlsx
4-ethyl guaiacol,CCC1=CC(=C(C=C1)O)OC,1051,Chen 2024.xlsx
4-ethyl-m-xylene,CCc1ccc(C)cc1C,872.2838218,Saldana 2012_filtered
4-ethyl-o-xylene,CCc1ccc(C)c(C)c1,870.4852985,Saldana 2012_filtered
4-hydroxybutyraldehyde,OCCCC=O,1080.785507,Saldana 2012_filtered
4-methyl anisole,CC1=CC=C(C=C1)OC,969,Chen 2024.xlsx
4-methyl guaiacol,CC1=CC(=C(C=C1)O)OC,1091.9,Chen 2024.xlsx
4-methyl-1-heptene,CCCC(C)CC=C,719.1,Chen 2024.xlsx
4-methyl-1-hexene,CCC(C)CC=C,696.9,Chen 2024.xlsx
4-methyl-1-pentene,CC(C)CC=C,671.8,Chen 2024.xlsx
4-methyl-2-pentanol,CC(C)CC(C)O,802.45,Chen 2024.xlsx
4-methylcyclopentene,CC1CC=CC1,763.3358317,Saldana 2012_filtered
4-methylheptane,CCCC(C)CCC,700.55,Chen 2024.xlsx
4-methylnonane,CCCCCC(C)CCC,728.2830072,Saldana 2012_filtered
4-methyloctane,CCCCC(C)CCC,716.1380019,Saldana 2012_filtered
4-propylanisole,CCCC1=CC=C(C=C1)OC,931.2,Chen 2024.xlsx
5-Methyl-1-hexene,CC(C)CCC=C,713.6,Chen 2024.xlsx
5-Methyl-2-hexene,CC=CCC(C)C,702,Chen 2024.xlsx
5-ethyl-m-xylene,CCc1cc(C)cc(C)c1,860.7813255,Saldana 2012_filtered
5-ethylidene-2-norbornene,CC=C1CC2CC1C=C2,892.5787306,Saldana 2012_filtered
5-methylnonane,CCCCC(C)CCCC,728.7809931,Saldana 2012_filtered
5-o-tolyl-2-pentene,CC=CCCc1ccccc1C,887.0000469,Saldana 2012_filtered
6-Methyl-1-heptene,CC(C)CCCC=C,712.5,Chen 2024.xlsx
6-Methyl-2-heptene,CC=CCCC(C)C,725,Chen 2024.xlsx
6-Methyl-3-heptene,CCC=CCC(C)C,725.6,Chen 2024.xlsx
8-methyl-1-nonanol,OCCCCCCCC(C)C,840.47211,Saldana 2012_filtered
Benzaldehyde,C1=CC=C(C=C1)C=O,1043.4,Chen 2024.xlsx
Benzeneethanol,C1=CC=C(C=C1)CCO,1016,Chen 2024.xlsx
Benzyl alcohol,C1=CC=C(C=C1)CO,1042,Chen 2024.xlsx
Butanal,CCCC=O,817,Chen 2024.xlsx
Butane,CCCC,573,Chen 2024.xlsx
Butenone,CC(=O)C=C,842,Chen 2024.xlsx
Butyl propanoate,CCCCOC(=O)CC,882,Chen 2024.xlsx
Cyclobutane,C1CCC1,703,Chen 2024.xlsx
Cyclohexanone,C1CCC(=O)CC1,945.5,Chen 2024.xlsx
Cyclopentanol,C1CCC(C1)O,948.8,Chen 2024.xlsx
Cyclopentanone,C1CCC(=O)C1,948.7,Chen 2024.xlsx
Cyclopropane,C1CC1,790,Chen 2024.xlsx
Cyclopropyl methyl ketone,CC(=O)C1CC1,893.8,Chen 2024.xlsx
Diisobutylene,CC(=C)CC(C)(C)C,715.1,Chen 2024.xlsx
Dimethyl ether,COC,947.7,Chen 2024.xlsx
Ethane,CC,499.1,Chen 2024.xlsx
Ethene,C=C,482,Chen 2024.xlsx
Ethyl Formate,CCOC=O,917,Chen 2024.xlsx
Ethyl butanoate,CCCC(=O)OCC,866,Chen 2024.xlsx
Ethyl methyl ether,CCOC,711,Chen 2024.xlsx
Ethylcycloheptane,CCC1CCCCCC1,814.8,Chen 2024.xlsx
Indane,C1CC2=CC=CC=C2C1,946,Chen 2024.xlsx
Isopropenylbenzene,CC(=C)C1=CC=CC=C1,909.5,Chen 2024.xlsx
Isopropylcyclopentane,CC(C)C1CCCC1,776.56,Chen 2024.xlsx
Methacrolein,CC(=C)C=O,845,Chen 2024.xlsx
Methane,C,717.46,Chen 2024.xlsx
Methyl Formate,COC=O,1185,Chen 2024.xlsx
Methyl butanoate,CCCC(=O)OC,898,Chen 2024.xlsx
Methyl hexanoate,CCCCCC(=O)OC,879,Chen 2024.xlsx
Methyl pentanoate,CCCCC(=O)OC,885,Chen 2024.xlsx
Methyl propanoate,CCC(=O)OC,913,Chen 2024.xlsx
Methyl propyl ether,CCCOC,727,Chen 2024.xlsx
N-propylcyclopentane,CCCC1CCCC1,775.25,Chen 2024.xlsx
Prenol,CC(=CCO)C,868,Chen 2024.xlsx
Propanal,CCC=O,805.8,Chen 2024.xlsx
Propane,CCC,493,Chen 2024.xlsx
Propene,CC=C,575,Chen 2024.xlsx
Tert-Amyl methyl ether,CCC(C)(C)OC,770.3,Chen 2024.xlsx
Trans-4-Octene,CCCC=CCCC,718.4,Chen 2024.xlsx
acetol,CC(=O)CO,1070.657139,Saldana 2012_filtered
acetomethoxane,CC1OC(C)OC(C1)OC(=O)C,1067.983414,Saldana 2012_filtered
allyl alcohol,OCC=C,847.7812066,Saldana 2012_filtered
allylidene diacetate,C=CC(OC(=O)C)OC(=O)C,1056.597029,Saldana 2012_filtered
alpha-methylbenzyl alcohol,C[C@@H](O)c1ccccc1,1011.836111,Saldana 2012_filtered
alpha-tocopherol,CC(CCCC(C)CCCC(C)C)CCCC1(C)CCc2c(O1)c(C)c(C)c(O)c2C,947.6332036,Saldana 2012_filtered
benzene,C1=CC=CC=C1,873.6,Chen 2024.xlsx
benzyl acetate,CC(=O)OCc1ccccc1,1050.725924,Saldana 2012_filtered
benzyl alcohol,OCc1ccccc1,1040.489376,Saldana 2012_filtered
benzyl benzoate,O=C(OCc1ccccc1)c1ccccc1,1113.526904,Saldana 2012_filtered
bicyclohexyl,C1CCC(CC1)C1CCCCC1,884.3332582,Saldana 2012_filtered
butan-2-yl propanoate,CCC(C)OC(=O)CC,863,Chen 2024.xlsx
butan-2-ylbenzene,CCC(C)C1=CC=CC=C1,859.8,Chen 2024.xlsx
butyl ethanoate,CCCCOC(=O)C,875.6452548,Saldana 2012_filtered
butyl formate,CCCCOC=O,889,Chen 2024.xlsx
butyl levulinate,CCCCOC(=O)CCC(=O)C,973.5,Chen 2024.xlsx
butyl nonanoate,CCCCCCCCC(=O)OCCCC,851.8687105,Saldana 2012_filtered
butyl octadecanoate,CCCCCCCCCCCCCCCCCC(=O)OCCCC,853.9792183,Saldana 2012_filtered
butyl propanoate,CCCCOC(=O)CC,871.1059537,Saldana 2012_filtered
"cis-1,2-dimethylcyclohexane",C[C@H]1CCCC[C@H]1C,792.1875746,Saldana 2012_filtered
"cis-1,2-dimethylcyclopentane",C[C@@H]1CCC[C@@H]1C,768.0408171,Saldana 2012_filtered
"cis-1,3-dimethylcyclohexane",C[C@H]1CCC[C@@H](C)C1,761.9238256,Saldana 2012_filtered
"cis-1,3-dimethylcyclopentane",C[C@H]1CC[C@@H](C)C1,740.2148877,Saldana 2012_filtered
"cis-1,3-pentadiene",C/C=C\C=C,685.9043329,Saldana 2012_filtered
"cis-1,4-dimethylcyclohexane",C[C@H]1CC[C@@H](C)CC1,778.6659515,Saldana 2012_filtered
cis-2-butene,C/C=C\C,616.4962442,Saldana 2012_filtered
cis-2-heptene,CCCC/C=C\C,703.4660958,Saldana 2012_filtered
cis-2-hexene,CCCC=CC,681.3,Chen 2024.xlsx
cis-2-methylcyclohexanol,C[C@H]1CCCC[C@H]1O,931.7876092,Saldana 2012_filtered
cis-2-octene,CCCCC/C=C\C,720.0797321,Saldana 2012_filtered
cis-2-phenylbutene-2,C/C=C(/C)\c1ccccc1,919.0834708,Saldana 2012_filtered
cis-3-heptene,CCC/C=C\CC,698.4858122,Saldana 2012_filtered
cis-3-hexene,CC/C=C\CC,675.2030921,Saldana 2012_filtered
cis-3-octene,CCCCC=CCC,724.8,Chen 2024.xlsx
cis-4-octene,CCC/C=C\CCC,716.9826633,Saldana 2012_filtered
cis-Propenylbenzene,CC=CC1=CC=CC=C1,910.7,Chen 2024.xlsx
cis-decahydronaphthalene,C1CC[C@H]2CCCC[C@H]2C1,892.8248959,Saldana 2012_filtered
cumene,CC(C)c1ccccc1,857.4106742,Saldana 2012_filtered
cyclobutane,C1CCC1,688.9856096,Saldana 2012_filtered
cycloheptane,C1CCCCCC1,809.8,Chen 2024.xlsx
cycloheptene,C1CCC=CCC1,826.1,Chen 2024.xlsx
cyclohexane,C1CCCCC1,779,Chen 2024.xlsx
cyclohexanol,OC1CCCCC1,945.4898113,Saldana 2012_filtered
cyclohexene,C1CCC=CC1,803.4,Chen 2024.xlsx
cyclohexyl acetate,CC(=O)OC1CCCCC1,958.9810762,Saldana 2012_filtered
cyclohexylbenzene,C1CCC(CC1)c1ccccc1,938.7282909,Saldana 2012_filtered
cyclooctane,C1CCCCCCC1,831.5,Chen 2024.xlsx
cyclooctene,C1CCCC=CCC1,850,Chen 2024.xlsx
cyclopentadiene,C1C=CC=C1,796.5848381,Saldana 2012_filtered
cyclopentane,C1CCCC1,740.45,Chen 2024.xlsx
cyclopentene,C1CC=CC1,772,Chen 2024.xlsx
di(2-ethylhexyl)adipate,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,920.1906831,Saldana 2012_filtered
di-n-butyl phthalate,CCCCOC(=O)c1ccccc1C(=O)OCCCC,1042.591173,Saldana 2012_filtered
di-n-heptyl phthalate,CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,982.9630263,Saldana 2012_filtered
di-n-hexyl phthalate,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,999.2691124,Saldana 2012_filtered
di-n-nonyl phthalate,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,963.97345,Saldana 2012_filtered
di-n-undecyl phthalate,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,953.9884698,Saldana 2012_filtered
diallyl phthalate,C=CCOC(=O)c1ccccc1C(=O)OCC=C,1121.288642,Saldana 2012_filtered
dibutyl ether,CCCCOCCCC,768.4,Chen 2024.xlsx
dibutyl maleate,CCCCOC(=O)/C=C\C(=O)OCCCC,990.6875466,Saldana 2012_filtered
dibutyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,933.0819098,Saldana 2012_filtered
diethyl ether,CCOCC,704.8,Chen 2024.xlsx
diethyl malonate,CCOC(=O)CC(=O)OCC,1049.73963,Saldana 2012_filtered
diethyl oxalate,CCOC(=O)C(=O)OCC,1072.486424,Saldana 2012_filtered
diethyl phthalate,CCOC(=O)c1ccccc1C(=O)OCC,1114.82414,Saldana 2012_filtered
diethyl succinate,CCOC(=O)CCC(=O)OCC,1035.637729,Saldana 2012_filtered
diethylene glycol,OCCOCCO,1114.051959,Saldana 2012_filtered
dihexyl adipate,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,933.6793841,Saldana 2012_filtered
diisopropyl ether,CC(C)OC(C)C,725.8,Chen 2024.xlsx
dimethyl maleate,COC(=O)/C=C\C(=O)OC,1146.185432,Saldana 2012_filtered
dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,1189.124561,Saldana 2012_filtered
dimethylacetylene,CC#CC,685.596327,Saldana 2012_filtered
dimethylmalonate,COC(=O)CC(=O)OC,1149.247464,Saldana 2012_filtered
dioctyl adipate,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,919.0048704,Saldana 2012_filtered
dioctyl phthalate,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,979.9834163,Saldana 2012_filtered
dipropylene glycol monomethyl ether,OCC(C)OCC(C)OC,950.9854784,Saldana 2012_filtered
dipropylene glycol monomethyl ether acetate,COCC(C)OCC(C)OC(=O)C,975.9909813,Saldana 2012_filtered
dipropylene glycol n-butyl ether,CCCCOCC(C)OCC(C)O,908.96756,Saldana 2012_filtered
epsilon-caprolactone,O=C1CCCCCO1,1070.986725,Saldana 2012_filtered
ethanol,CCO,785.3,Chen 2024.xlsx
ethoxybenzene,CCOC1=CC=CC=C1,967,Chen 2024.xlsx
ethyl (9Z)-octadec-9-enoate,CCCCCCCC/C=C\CCCCCCCC(=O)OCC,868.3576807,Saldana 2012_filtered
"ethyl (9Z,12Z)-octadec-9,12-dienoate",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,877.5871053,Saldana 2012_filtered
"ethyl (9Z,12Z,15Z)-octadec-9,12,15-trienoate",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,888.1366535,Saldana 2012_filtered
"ethyl 2,2-dimethylpropanoate",CCOC(=O)C(C)(C)C,855.5,Chen 2024.xlsx
ethyl 3-methylbutanoate,CCOC(=O)CC(C)C,861.2900153,Saldana 2012_filtered
ethyl acetoacetate,CCOC(=O)CC(=O)C,1022.133697,Saldana 2012_filtered
ethyl benzoate,CCOC(=O)c1ccccc1,1042.196013,Saldana 2012_filtered
ethyl butanoate,CCCC(=O)OCC,873.2702052,Saldana 2012_filtered
ethyl decanoate,CCCCCCCCCC(=O)OCC,860.3858418,Saldana 2012_filtered
ethyl dodecanoate,CCCCCCCCCCCC(=O)OCC,858.4808447,Saldana 2012_filtered
ethyl ethanoate,CCOC(=O)C,894.6193885,Saldana 2012_filtered
ethyl hexadecanoate,CCCCCCCCCCCCCCCC(=O)OCC,858.7665242,Saldana 2012_filtered
ethyl isobutyrate,CCOC(=O)C(C)C,869,Chen 2024.xlsx
ethyl isopentanoate,CCOC(=O)CC(C)C,864,Chen 2024.xlsx
ethyl levulinate,CCOC(=O)CCC(=O)C,1013.46,Chen 2024.xlsx
ethyl octanoate,CCCCCCCC(=O)OCC,862.4085469,Saldana 2012_filtered
ethyl phenyl acetate,CCOC(=O)Cc1ccccc1,1030.131394,Saldana 2012_filtered
ethyl tetradecanoate,CCCCCCCCCCCCCC(=O)OCC,857.449803,Saldana 2012_filtered
ethyl trimethyl acetate,CCOC(=O)C(C)(C)C,857.9740013,Saldana 2012_filtered
ethyl valerate,CCCCC(=O)OCC,874,Chen 2024.xlsx
ethyl-3-ethoxypropionate,CCOCCC(=O)OCC,946.0899123,Saldana 2012_filtered
ethylacetylene,CCC#C,650.0048175,Saldana 2012_filtered
ethylbenzene,CCC1=CC=CC=C1,862.6,Chen 2024.xlsx
ethylcyclohexane,CCC1CCCCC1,787.92,Chen 2024.xlsx
ethylcyclopentane,CCC1CCCC1,767.2,Chen 2024.xlsx
ethylene glycol,OCCO,1110.021251,Saldana 2012_filtered
ethylene glycol monopropyl ether,CCCOCCO,907.3857908,Saldana 2012_filtered
ethylidene diacetate,CC(=O)OC(C)OC(=O)C,1069.636671,Saldana 2012_filtered
furfural,O=Cc1ccco1,1154.401939,Saldana 2012_filtered
furfuryl alcohol,OCc1ccco1,1132.073308,Saldana 2012_filtered
gamma-Valerolactone,CC1CCC(=O)O1,1050,Chen 2024.xlsx
gamma-butyrolactone,O=C1CCCO1,1124.784617,Saldana 2012_filtered
gamma-valerolactone,CC1CCC(=O)O1,1046.510666,Saldana 2012_filtered
glycerol,OCC(O)CO,1258.093675,Saldana 2012_filtered
guaiacol,COC1=CC=CC=C1O,1129.3,Chen 2024.xlsx
heptyl ethanoate,CCCCCCCOC(=O)C,866.7012831,Saldana 2012_filtered
hexyl ethanoate,CCCCCCOC(=O)C,868.0951842,Saldana 2012_filtered
hexylene glycol,CC(O)CC(C)(C)O,918.5441108,Saldana 2012_filtered
indane,c1ccc2CCCc2c1,959.7757651,Saldana 2012_filtered
indene,C1C=CC2=CC=CC=C21,998,Chen 2024.xlsx
iso-butylcyclohexane,CC(C)CC1CCCCC1,791.4088252,Saldana 2012_filtered
isobutyl formate,CC(C)COC=O,876,Chen 2024.xlsx
isobutyl propionate,CCC(=O)OCC(C)C,879,Chen 2024.xlsx
isobutylbenzene,CC(C)Cc1ccccc1,849.0439474,Saldana 2012_filtered
isopentane,CCC(C)C,615.1910024,Saldana 2012_filtered
isopentyl formate,CC(C)CCOC=O,882,Chen 2024.xlsx
isoprene,C=CC(=C)C,675.8570724,Saldana 2012_filtered
isopropanol,CC(C)O,780.9838029,Saldana 2012_filtered
isopropyl acetate,CC(C)OC(=O)C,870.5399713,Saldana 2012_filtered
isopropyl formate,CC(C)OC=O,872.8,Chen 2024.xlsx
isopropylbenzene,CC(C)C1=CC=CC=C1,856.6,Chen 2024.xlsx
isopropylcyclohexane,CC(C)C1CCCCC1,798.3115794,Saldana 2012_filtered
isopropylcyclopentane,CC(C)C1CCCC1,772.4942563,Saldana 2012_filtered
limonene,CC1=CCC(CC1)C(=C)C,839,Chen 2024.xlsx
linalol,CC(=CCCC(C)(C=C)O)C,853.1,Chen 2024.xlsx
m-cresol,Cc1cccc(O)c1,1030.780514,Saldana 2012_filtered
m-cymene,Cc1cccc(c1)C(C)C,856.9829516,Saldana 2012_filtered
m-diethylbenzene,CCc1cccc(CC)c1,859.9021966,Saldana 2012_filtered
m-divinylbenzene,C=Cc1cccc(C=C)c1,925.3258753,Saldana 2012_filtered
m-ethylphenol,CCc1cccc(O)c1,1005.620691,Saldana 2012_filtered
m-ethylstyrene,CCc1cccc(C=C)c1,890.4034421,Saldana 2012_filtered
m-ethyltoluene,CCc1cccc(C)c1,860.3733967,Saldana 2012_filtered
m-methylstyrene,C=Cc1cccc(C)c1,907.5775584,Saldana 2012_filtered
m-xylene,Cc1cccc(C)c1,859.1827285,Saldana 2012_filtered
mesitylene,Cc1cc(C)cc(C)c1,860.7760385,Saldana 2012_filtered
methanol,CO,787,Chen 2024.xlsx
methoxybenzene,COC1=CC=CC=C1,989.17,Chen 2024.xlsx
methoxydihydropyran,COC1CCC=CO1,993.9862619,Saldana 2012_filtered
methyl (9Z)-hexadec-9-enoate,CCCCCC/C=C\CCCCCCCC(=O)OC,874.8028215,Saldana 2012_filtered
methyl (9Z)-octadec-9-enoate,CCCCCCCC/C=C\CCCCCCCC(=O)OC,870.1921039,Saldana 2012_filtered
"methyl (9Z,12Z)-octadec-9,12-dienoate",CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC,885.3447916,Saldana 2012_filtered
"methyl (9Z,12Z,15Z)-octadec-9,12,15-trienoate",CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,896.1144296,Saldana 2012_filtered
methyl 2-methylbutyrate,CCC(C)C(=O)OC,874,Chen 2024.xlsx
methyl acetoacetate,COC(=O)CC(=O)C,1070.890034,Saldana 2012_filtered
methyl acrylate,COC(=O)C=C,949.8225849,Saldana 2012_filtered
methyl benzoate,COC(=O)c1ccccc1,1083.805517,Saldana 2012_filtered
methyl butanoate,CCCC(=O)OC,890.8846059,Saldana 2012_filtered
methyl decanoate,CCCCCCCCCC(=O)OC,868.1719473,Saldana 2012_filtered
methyl dodecanoate,CCCCCCCCCCCC(=O)OC,865.2638592,Saldana 2012_filtered
methyl glycolate,COC(=O)CO,1166.96842,Saldana 2012_filtered
methyl lactate,COC(=O)C(C)O,1085.81515,Saldana 2012_filtered
methyl methacrylate,COC(=O)C(=C)C,938.6859283,Saldana 2012_filtered
methyl octanoate,CCCCCCCC(=O)OC,871.9423678,Saldana 2012_filtered
methyl salicylate,COC(=O)c1ccccc1O,1178.183202,Saldana 2012_filtered
methyl tetradecanoate,CCCCCCCCCCCCCC(=O)OC,863.2519974,Saldana 2012_filtered
methylcyclohexane,CC1CCCCC1,765.1,Chen 2024.xlsx
methylcyclopentane,CC1CCCC1,743.3,Chen 2024.xlsx
methylnorbornene,CC1=CC2CCC1C2,869.6805184,Saldana 2012_filtered
n-butyl acrylate,CCCCOC(=O)C=C,893.6902553,Saldana 2012_filtered
n-butyl benzoate,CCCCOC(=O)c1ccccc1,1003.546485,Saldana 2012_filtered
n-butyl methacrylate,CCCCOC(=O)C(=C)C,890.8978421,Saldana 2012_filtered
n-butylbenzene,CCCCC1=CC=CC=C1,855.9,Chen 2024.xlsx
n-decylbenzene,CCCCCCCCCCC1=CC=CC=C1,851.89,Chen 2024.xlsx
n-heptadecylbenzene,CCCCCCCCCCCCCCCCCc1ccccc1,851.128992,Saldana 2012_filtered
n-heptane,CCCCCCC,679.56,Chen 2024.xlsx
n-hexadecane,CCCCCCCCCCCCCCCC,770.088645,Saldana 2012_filtered
n-hexane,CCCCCC,654.7,Chen 2024.xlsx
n-hexylbenzene,CCCCCCc1ccccc1,854.0880476,Saldana 2012_filtered
n-nonylbenzene,CCCCCCCCCc1ccccc1,852.1847904,Saldana 2012_filtered
n-octane,CCCCCCCC,698.6,Chen 2024.xlsx
n-octylbenzene,CCCCCCCCc1ccccc1,853.2817412,Saldana 2012_filtered
n-pentacosane,CCCCCCCCCCCCCCCCCCCCCCCCC,797.7982876,Saldana 2012_filtered
n-pentadecane,CCCCCCCCCCCCCCC,764.8624197,Saldana 2012_filtered
n-pentadecylbenzene,CCCCCCCCCCCCCCCc1ccccc1,851.2359227,Saldana 2012_filtered
n-pentane,CCCCC,685.95,Chen 2024.xlsx
n-pentylbenzene,CCCCCC1=CC=CC=C1,860.2,Chen 2024.xlsx
n-propyl benzoate,CCCOC(=O)c1ccccc1,1017.849655,Saldana 2012_filtered
n-propylbenzene,CCCc1ccccc1,858.1799004,Saldana 2012_filtered
n-propylcyclopentane,CCCC1CCCC1,772.2810523,Saldana 2012_filtered
n-tetradecane,CCCCCCCCCCCCCC,759.7169266,Saldana 2012_filtered
n-tetradecylbenzene,CCCCCCCCCCCCCCc1ccccc1,851.3394503,Saldana 2012_filtered
n-tridecane,CCCCCCCCCCCCC,752.7384598,Saldana 2012_filtered
n-tridecylbenzene,CCCCCCCCCCCCCc1ccccc1,851.4872667,Saldana 2012_filtered
n-undecylbenzene,CCCCCCCCCCCc1ccccc1,851.691745,Saldana 2012_filtered
naphthalene,C1=CC=C2C=CC=CC2=C1,1037,Chen 2024.xlsx
nonylphenol,CCCCCCCCCc1ccccc1O,949.3799569,Saldana 2012_filtered
o-cymene,CC(C)c1ccccc1C,872.9817563,Saldana 2012_filtered
o-diethylbenzene,CCc1ccccc1CC,875.8808685,Saldana 2012_filtered
o-ethylphenol,CCc1ccccc1O,1014.972376,Saldana 2012_filtered
o-ethylstyrene,C=Cc1ccccc1CC,901.6491188,Saldana 2012_filtered
o-ethyltoluene,CCc1ccccc1C,876.5331546,Saldana 2012_filtered
o-methylstyrene,C=Cc1ccccc1C,907.6839166,Saldana 2012_filtered
o-terphenyl,c1ccc(cc1)c1ccccc1c1ccccc1,1077.360989,Saldana 2012_filtered
o-xylene,Cc1ccccc1C,875.7444685,Saldana 2012_filtered
ocimene,CC(=CCC=C(C)C=C)C,776,Chen 2024.xlsx
octyl ethanoate,CCCCCCCCOC(=O)C,863.7863838,Saldana 2012_filtered
"p,alpha-dimethylbenzyl alcohol",Cc1ccc(cc1)C(C)O,983.29902,Saldana 2012_filtered
p-cymene,Cc1ccc(cc1)C(C)C,852.7148141,Saldana 2012_filtered
p-diethylbenzene,CCc1ccc(CC)cc1,857.9359005,Saldana 2012_filtered
p-ethylstyrene,CCc1ccc(C=C)cc1,892.5108125,Saldana 2012_filtered
p-ethyltoluene,CCc1ccc(C)cc1,857.3866359,Saldana 2012_filtered
p-methylstyrene,C=Cc1ccc(C)cc1,915.2826141,Saldana 2012_filtered
p-tert-butyl ethylbenzene,CCc1ccc(cc1)C(C)(C)C,862.1799774,Saldana 2012_filtered
p-xylene,Cc1ccc(C)cc1,856.645385,Saldana 2012_filtered
pentamethylbenzene,Cc1cc(C)c(C)c(C)c1C,912.9800558,Saldana 2012_filtered
pentyl butanoate,CCCCCOC(=O)CCC,859.8969396,Saldana 2012_filtered
pentyl ethanoate,CCCCCOC(=O)C,871.2947218,Saldana 2012_filtered
pentyl formate,CCCCCOC=O,885,Chen 2024.xlsx
phenyl acetate,CC(=O)Oc1ccccc1,1073.458906,Saldana 2012_filtered
propan-2-yl butanoate,CCCC(=O)OC(C)C,876,Chen 2024.xlsx
propan-2-yl propanoate,CCC(=O)OC(C)C,883,Chen 2024.xlsx
propargyl alcohol,OCC#C,945.2592875,Saldana 2012_filtered
propenal,C=CC=O,838.9,Chen 2024.xlsx
propyl 2-methylpropanoate,CCCOC(=O)C(C)C,879,Chen 2024.xlsx
propyl butanoate,CCCOC(=O)CCC,867.8773692,Saldana 2012_filtered
propyl ethanoate,CCCOC(=O)C,882.8876938,Saldana 2012_filtered
propyl formate,CCCOC=O,903,Chen 2024.xlsx
propyl propionate,CCCOC(=O)CC,875.53,Chen 2024.xlsx
propylbenzene,CCCC1=CC=CC=C1,858.1,Chen 2024.xlsx
propylene,CC=C,506.4296709,Saldana 2012_filtered
propylene glycol alpha-methylbenzyl ether,CC(O)COC(C)c1ccccc1,1006.600467,Saldana 2012_filtered
propylene glycol monoallyl ether,C=CCOCC(C)O,917.6482,Saldana 2012_filtered
propylene glycol monomethyl ether,COCC(C)O,916.9000661,Saldana 2012_filtered
propylene glycol monomethyl ether acetate,COCC(C)OC(=O)C,965.9933462,Saldana 2012_filtered
propylene glycol n-butyl ether,CCCCOCC(C)O,874.774017,Saldana 2012_filtered
sec-Butyl formate,CCC(C)OC=O,887,Chen 2024.xlsx
sec-butenyl acetate,CC(OC(=O)C)C=C,893.8916588,Saldana 2012_filtered
sec-butyl acetate,CCC(C)OC(=O)C,864.6822363,Saldana 2012_filtered
sec-butyl acrylate,CC(CC)OC(=O)C=C,886.9293416,Saldana 2012_filtered
sec-butylbenzene,CCC(C)c1ccccc1,857.9493224,Saldana 2012_filtered
sec-butylcyclohexane,CCC(C)C1CCCCC1,804.6671883,Saldana 2012_filtered
squalane,CC(CCCCC(C)CCCC(C)CCCC(C)C)CCCC(C)CCCC(C)C,803.7680453,Saldana 2012_filtered
styrene,C=CC1=CC=CC=C1,909,Chen 2024.xlsx
t-butyl acetoacetate,CC(=O)CC(=O)OC(C)(C)C,963.5666942,Saldana 2012_filtered
tert-butyl acetate,CC(=O)OC(C)(C)C,862,Chen 2024.xlsx
tert-butyl ethyl ether,CCOC(C)(C)C,735.3,Chen 2024.xlsx
tert-butyl formate,O=COC(C)(C)C,871.7519341,Saldana 2012_filtered
tert-butyl methacrylate,CC(=C)C(=O)OC(C)(C)C,876.9939602,Saldana 2012_filtered
tert-butyl propionate,CCC(=O)OC(C)(C)C,865,Chen 2024.xlsx
tert-butylbenzene,CC(C)(C)C1=CC=CC=C1,862.3,Chen 2024.xlsx
tert-butylcyclohexane,CC(C)(C)C1CCCCC1,808.8999954,Saldana 2012_filtered
tetrahydrofuran,C1CCOC1,902,Chen 2024.xlsx
tetrahydrofurfuryl alcohol,C1CC(OC1)CO,1058.7,Chen 2024.xlsx
tetrahydropyran,C1CCOCC1,878.8,Chen 2024.xlsx
toluene,CC1=CC=CC=C1,862.3,Chen 2024.xlsx
"trans,trans-2,4-hexadiene",C/C=C/C=C/C,710.0821358,Saldana 2012_filtered
"trans-1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@H]1C,772.0117419,Saldana 2012_filtered
"trans-1,2-dimethylcyclopentane",C[C@@H]1CCC[C@H]1C,746.8326282,Saldana 2012_filtered
"trans-1,3-dimethylcyclohexane",C[C@@H]1CCC[C@@H](C)C1,780.51746,Saldana 2012_filtered
"trans-1,3-dimethylcyclopentane",C[C@@H]1CC[C@@H](C)C1,744.319065,Saldana 2012_filtered
"trans-1,3-hexadiene",CC/C=C/C=C,700.4380459,Saldana 2012_filtered
"trans-1,3-pentadiene",C/C=C/C=C,671.0071406,Saldana 2012_filtered
"trans-1,4-dimethylcyclohexane",C[C@@H]1CC[C@@H](C)CC1,758.5798889,Saldana 2012_filtered
trans-1-propenylbenzene,C/C=C/c1ccccc1,901.8814897,Saldana 2012_filtered
trans-2-butene,C/C=C/C,599.804614,Saldana 2012_filtered
trans-2-heptene,CCCC/C=C/C,696.8856634,Saldana 2012_filtered
trans-2-hexene,CCC/C=C/C,673.3517436,Saldana 2012_filtered
trans-2-methylcyclohexanol,C[C@@H]1CCCC[C@H]1O,920.7915494,Saldana 2012_filtered
trans-2-octene,CCCCC/C=C/C,715.6919628,Saldana 2012_filtered
trans-2-phenylbutene-2,C/C=C(\C)/c1ccccc1,891.7837,Saldana 2012_filtered
trans-3-heptene,CCC/C=C/CC,693.7827,Saldana 2012_filtered
trans-3-hexene,CC/C=C/CC,672.6867236,Saldana 2012_filtered
trans-3-octene,CCCC/C=C/CC,710.9905083,Saldana 2012_filtered
trans-4-methylcyclohexanol,C[C@H]1CC[C@H](O)CC1,907.9913594,Saldana 2012_filtered
trans-4-octene,CCC/C=C/CCC,709.8908244,Saldana 2012_filtered
trans-Crotonaldehyde,CC=CC=O,869,Chen 2024.xlsx
triethylene glycol,OCCOCCOCCO,1122.993395,Saldana 2012_filtered
triethylene glycol monoethyl ether,OCCOCCOCCOCC,1016.310834,Saldana 2012_filtered
triethylene glycol monomethyl ether,COCCOCCOCCO,1043.134822,Saldana 2012_filtered
triethylene glycol n-butyl ether,CCCCOCCOCCOCCO,986.7585068,Saldana 2012_filtered
triethylene glycol n-hexyl ether,CCCCCCOCCOCCOCCO,959.6832728,Saldana 2012_filtered
trioctyl trimellitate,CCCCC(CC)COC(=O)c1cc(ccc1[C](=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC,985.4393989,Saldana 2012_filtered
tripropylene glycol,CC(COCC(C)O)OCC(C)O,1015.978618,Saldana 2012_filtered
tripropylene glycol monomethyl ether,OCC(C)OCC(C)OCC(C)OC,965.9955543,Saldana 2012_filtered
vinyl acetate,CC(=O)OC=C,921.3270465,Saldana 2012_filtered
vinyl pivalate,C=COC(=O)C(C)(C)C,867.4476566,Saldana 2012_filtered
vinylacetylene,C=CC#C,677.9586966,Saldana 2012_filtered
vinylcyclohexane,C=CC1CCCCC1,805.0001047,Saldana 2012_filtered
vinylcyclohexene,C=CC1CCC=CC1,825.982655,Saldana 2012_filtered