Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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1
primary_name
string
cas_number
string
cid
int64
iupac_name
string
canonical_smiles
string
inchi
string
inchi_key
string
molecular_formula
string
molecular_weight
float64
exact_mass
float64
xlogp
float64
tpsa
float64
complexity
int64
charge
int64
h_bond_donor_count
int64
h_bond_acceptor_count
int64
rotatable_bond_count
int64
heavy_atom_count
int64
flash_point
string
boiling_point
string
acute_aquatic_toxicity
int64
acute_toxicity_dermal
int64
acute_toxicity_inhalation
int64
acute_toxicity_oral
int64
aspiration_hazard
int64
carcinogenicity
int64
chronic_aquatic_toxicity
int64
eye_damage_irritation
int64
flammable_liquids
int64
flammable_solids
int64
germ_cell_mutagenicity
int64
metal_corrosion
int64
organic_peroxides
int64
reproductive_toxicity
int64
respiratory_sensitization
int64
self_reactive_substances
int64
skin_corrosion_irritation
int64
skin_sensitization
int64
stot_repeated_exposure
int64
stot_single_exposure
int64
SULFURIC ACID, MONOHEXYL ESTER, SODIUM SALT
002207-98-9
23,678,858
sodium hexyl sulfate
CCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C6H14O4S.Na/c1-2-3-4-5-6-10-11(7,8)9;/h2-6H2,1H3,(H,7,8,9);/q;+1/p-1
WSVLUYNDHYCZGD-UHFFFAOYSA-M
C6H13NaO4S
204.22
204.043224
null
74.8
172
0
0
4
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTAFLUOROBUTANOIC ACID, SODIUM SALT
002218-54-4
23,678,859
sodium 2,2,3,3,4,4,4-heptafluorobutanoate
C(=O)(C(C(C(F)(F)F)(F)F)(F)F)[O-].[Na+]
InChI=1S/C4HF7O2.Na/c5-2(6,1(12)13)3(7,8)4(9,10)11;/h(H,12,13);/q;+1/p-1
YSHHTXWLHYSYJP-UHFFFAOYSA-M
C4F7NaO2
236.02
235.968421
null
40.1
222
0
0
9
2
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANEDIOIC ACID, DIAMMONIUM SALT
002226-88-2
160,625
diazanium;butanedioate
C(CC(=O)[O-])C(=O)[O-].[NH4+].[NH4+]
InChI=1S/C4H6O4.2H3N/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);2*1H3
NHJPVZLSLOHJDM-UHFFFAOYSA-N
C4H12N2O4
152.15
152.079707
null
82.3
81
0
2
4
1
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-NONENAL, (Z)-
002277-19-2
5,362,720
(Z)-non-6-enal
CC/C=C\CCCCC=O
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3-
RTNPCOBSXBGDMO-ARJAWSKDSA-N
C9H16O
140.22
140.120115
2.3
17.1
94
0
0
1
6
10
null
87.00 °C. @ 19.00 mm Hg
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 3-ETHOXY-3-IMINO-, ETHYL ESTER, HYDROCHLORIDE
002318-25-4
75,345
ethyl 3-ethoxy-3-iminopropanoate;hydrochloride
CCOC(=N)CC(=O)OCC.Cl
InChI=1S/C7H13NO3.ClH/c1-3-10-6(8)5-7(9)11-4-2;/h8H,3-5H2,1-2H3;1H
HYMXUYQKXCHWDC-UHFFFAOYSA-N
C7H14ClNO3
195.64
195.066221
null
59.4
145
0
2
4
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 2-METHYL-, HEPTYL ESTER
002349-13-5
61,304
heptyl 2-methylpropanoate
CCCCCCCOC(=O)C(C)C
InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3
RFDUMBPGZUIKOG-UHFFFAOYSA-N
C11H22O2
186.29
186.16198
4
26.3
130
0
0
2
8
13
null
212.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-OCTENAL, 3,7-DIMETHYL-, (R)-
002385-77-5
75,427
(3R)-3,7-dimethyloct-6-enal
C[C@H](CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
NEHNMFOYXAPHSD-SNVBAGLBSA-N
C10H18O
154.25
154.135765
3
17.1
132
0
0
1
5
11
null
207.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
METHANESULFONIC ACID, POTASSIUM SALT
002386-56-3
23,666,501
potassium methanesulfonate
CS(=O)(=O)[O-].[K+]
InChI=1S/CH4O3S.K/c1-5(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
XWIJIXWOZCRYEL-UHFFFAOYSA-M
CH3KO3S
134.2
133.943997
null
65.6
96
0
0
3
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBAMODITHIOIC ACID, DIETHYL-, COMPD. WITH N,N-DIETHYLETHANAMINE (1:1)
002391-78-8
168,957
diethylcarbamodithioic acid;N,N-diethylethanamine
CCN(CC)CC.CCN(CC)C(=S)S
InChI=1S/C6H15N.C5H11NS2/c1-4-7(5-2)6-3;1-3-6(4-2)5(7)8/h4-6H2,1-3H3;3-4H2,1-2H3,(H,7,8)
FMXKDAXGTICXRP-UHFFFAOYSA-N
C11H26N2S2
250.5
250.153741
null
39.6
104
0
1
3
5
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, MONOOCTADECYL ESTER
002424-62-6
6,436,905
(Z)-4-octadecoxy-4-oxobut-2-enoic acid
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18-
MHQJUHSHQGQVTM-HNENSFHCSA-N
C22H40O4
368.5
368.29266
8.6
63.6
363
0
1
4
20
26
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANETHIOIC ACID, 3-METHYL-, S-(1-METHYLPROPYL) ESTER
002432-91-9
102,815
S-butan-2-yl 3-methylbutanethioate
CCC(C)SC(=O)CC(C)C
InChI=1S/C9H18OS/c1-5-8(4)11-9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
MQAVHZCNCJTJJP-UHFFFAOYSA-N
C9H18OS
174.31
174.107836
3.2
42.4
121
0
0
2
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-UNDECENAL
002463-77-6
62,447
undec-2-enal
CCCCCCCCC=CC=O
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3
PANBRUWVURLWGY-UHFFFAOYSA-N
C11H20O
168.28
168.151415
4.2
17.1
116
0
0
1
8
12
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
NONANE, 1-CHLORO-
002473-01-0
17,185
1-chlorononane
CCCCCCCCCCl
InChI=1S/C9H19Cl/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
RKAMCQVGHFRILV-UHFFFAOYSA-N
C9H19Cl
162.7
162.117528
5.2
0
52
0
0
0
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-METHYL-, TRIDECYL ESTER
002495-25-2
17,234
tridecyl 2-methylprop-2-enoate
CCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h2,4-15H2,1,3H3
KEROTHRUZYBWCY-UHFFFAOYSA-N
C17H32O2
268.4
268.24023
7.8
26.3
233
0
0
2
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
2-METHYL-2-PROPENOIC ACID HEXADECYL ESTER
002495-27-4
17,235
hexadecyl 2-methylprop-2-enoate
CCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19(2)3/h2,4-18H2,1,3H3
ZNAOFAIBVOMLPV-UHFFFAOYSA-N
C20H38O2
310.5
310.287181
9.4
26.3
271
0
0
2
17
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
1-PENTANAMINIUM, N,N,N-TRIPENTYL-, IODIDE
002498-20-6
17,248
tetrapentylazanium iodide
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]
InChI=1S/C20H44N.HI/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
FBLZDUAOBOMSNZ-UHFFFAOYSA-M
C20H44IN
425.5
425.25185
null
0
155
0
0
1
16
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANENITRILE, 3-(TRIMETHOXYSILYL)-
002526-62-7
75,660
3-trimethoxysilylpropanenitrile
CO[Si](CCC#N)(OC)OC
InChI=1S/C6H13NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4,6H2,1-3H3
KVUMYOWDFZAGPN-UHFFFAOYSA-N
C6H13NO3Si
175.26
175.06647
null
51.5
141
0
0
4
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 2-NITRO-, ETHYL ESTER
002531-80-8
97,978
ethyl 2-nitropropanoate
CCOC(=O)C(C)[N+](=O)[O-]
InChI=1S/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3
ZXBGJDZWJJFFQY-UHFFFAOYSA-N
C5H9NO4
147.13
147.053158
0.9
72.1
139
0
0
4
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYL-2-PROPENOIC ACID TETRADECYL ESTER
002549-53-3
17,351
tetradecyl 2-methylprop-2-enoate
CCCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C18H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(19)17(2)3/h2,4-16H2,1,3H3
ATZHWSYYKQKSSY-UHFFFAOYSA-N
C18H34O2
282.5
282.25588
8.3
26.3
246
0
0
2
15
20
null
147-154 °C at 0.093 kPa
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
DECANOIC ACID, 2-BROMO-
002623-95-2
98,310
2-bromodecanoic acid
CCCCCCCCC(C(=O)O)Br
InChI=1S/C10H19BrO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
KNLOTZNPRIFUAR-UHFFFAOYSA-N
C10H19BrO2
251.16
250.05684
4.6
37.3
137
0
1
2
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANAMINIUM, N,N,N-TRIMETHYL-, BROMIDE
002650-50-2
75,853
trimethyl(propyl)azanium bromide
CCC[N+](C)(C)C.[Br-]
InChI=1S/C6H16N.BrH/c1-5-6-7(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
FCGQIZKUTMUWDC-UHFFFAOYSA-M
C6H16BrN
182.1
181.04661
null
0
42
0
0
1
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-BUTANAMINIUM, N,N,N-TRIMETHYL-, BROMIDE
002650-51-3
75,854
butyl(trimethyl)azanium bromide
CCCC[N+](C)(C)C.[Br-]
InChI=1S/C7H18N.BrH/c1-5-6-7-8(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
YGGIZRRNXQJOTI-UHFFFAOYSA-M
C7H18BrN
196.13
195.06226
null
0
51
0
0
1
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PENTANOIC ACID, NONAFLUORO-, SODIUM SALT
002706-89-0
23,678,862
sodium 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]
InChI=1S/C5HF9O2.Na/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14;/h(H,15,16);/q;+1/p-1
UOOGXJXDGDKHDT-UHFFFAOYSA-M
C5F9NaO2
286.03
285.965227
null
40.1
296
0
0
11
3
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILANE, TRIETHOXYPENTYL-
002761-24-2
17,695
triethoxy(pentyl)silane
CCCCC[Si](OCC)(OCC)OCC
InChI=1S/C11H26O3Si/c1-5-9-10-11-15(12-6-2,13-7-3)14-8-4/h5-11H2,1-4H3
FHVAUDREWWXPRW-UHFFFAOYSA-N
C11H26O3Si
234.41
234.165121
null
27.7
125
0
0
3
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTADECANAL
002765-11-9
17,697
pentadecanal
CCCCCCCCCCCCCCC=O
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3
XGQJZNCFDLXSIJ-UHFFFAOYSA-N
C15H30O
226.4
226.229666
6.5
17.1
131
0
0
1
13
16
null
284.00 to 286.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Guanidine, 1-amino-, hydrogen sulfate
002834-84-6
114,832
2-aminoguanidine;sulfuric acid
C(=NN)(N)N.OS(=O)(=O)O
InChI=1S/CH6N4.H2O4S/c2-1(3)5-4;1-5(2,3)4/h4H2,(H4,2,3,5);(H2,1,2,3,4)
XLONNWGCEFSFTN-UHFFFAOYSA-N
CH8N4O4S
172.17
172.026626
null
173
123
0
5
6
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECAFLUOROHEXANOIC ACID SODIUM SALT
002923-26-4
23,678,863
sodium 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[Na+]
InChI=1S/C6HF11O2.Na/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);/q;+1/p-1
UIMRWXUIVFZGSD-UHFFFAOYSA-M
C6F11NaO2
336.03
335.962033
null
40.1
374
0
0
13
4
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, MONOMETHYL ESTER
003052-50-4
5,354,456
(Z)-4-methoxy-4-oxobut-2-enoic acid
COC(=O)/C=C\C(=O)O
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-
NKHAVTQWNUWKEO-IHWYPQMZSA-N
C5H6O4
130.1
130.026609
0.4
63.6
147
0
1
4
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHOROUS ACID, TRIDODECYL ESTER
003076-63-9
76,495
tridodecyl phosphite
CCCCCCCCCCCCOP(OCCCCCCCCCCCC)OCCCCCCCCCCCC
InChI=1S/C36H75O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40(38-35-32-29-26-23-20-17-14-11-8-5-2)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
IVIIAEVMQHEPAY-UHFFFAOYSA-N
C36H75O3P
587
586.545383
16.8
27.7
372
0
0
3
36
40
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTANAMIDE, N,N-BIS(2-HYDROXYETHYL)-
003077-30-3
76,499
N,N-bis(2-hydroxyethyl)octanamide
CCCCCCCC(=O)N(CCO)CCO
InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-12(16)13(8-10-14)9-11-15/h14-15H,2-11H2,1H3
FZQAYFWUOCXLKJ-UHFFFAOYSA-N
C12H25NO3
231.33
231.183444
1.3
60.8
168
0
2
3
10
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANE, 1-(METHYLSULFINYL)-
003079-28-5
65,111
1-methylsulfinyldecane
CCCCCCCCCCS(=O)C
InChI=1S/C11H24OS/c1-3-4-5-6-7-8-9-10-11-13(2)12/h3-11H2,1-2H3
NZJXADCEESMBPW-UHFFFAOYSA-N
C11H24OS
204.37
204.154787
3.8
36.3
123
0
0
2
9
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFONIUM, TRIMETHYL-, BROMIDE
003084-53-5
2,735,154
trimethylsulfanium bromide
C[S+](C)C.[Br-]
InChI=1S/C3H9S.BrH/c1-4(2)3;/h1-3H3;1H/q+1;/p-1
GOTIICCWNAPLMN-UHFFFAOYSA-M
C3H9BrS
157.08
155.96083
null
1
8
0
0
1
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, BIS[3-(TRIMETHOXYSILYL)PROPYL] ESTER
003090-21-9
6,436,333
bis(3-trimethoxysilylpropyl) (Z)-but-2-enedioate
CO[Si](CCCOC(=O)/C=C\C(=O)OCCC[Si](OC)(OC)OC)(OC)OC
InChI=1S/C16H32O10Si2/c1-19-27(20-2,21-3)13-7-11-25-15(17)9-10-16(18)26-12-8-14-28(22-4,23-5)24-6/h9-10H,7-8,11-14H2,1-6H3/b10-9-
GPWPWELMLCKXRP-KTKRTIGZSA-N
C16H32O10Si2
440.59
440.1534
null
108
420
0
0
10
18
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXANOIC ACID, 5-OXO-
003128-06-1
18,407
5-oxohexanoic acid
CC(=O)CCCC(=O)O
InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
MGTZCLMLSSAXLD-UHFFFAOYSA-N
C6H10O3
130.14
130.062994
-0.3
54.4
117
0
1
3
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANE, 1,1,1,2,3,3-HEXAFLUORO-2-(HEPTAFLUOROPROPOXY)-3-[1,2,2-TRIFLUORO-2-(1
003330-16-3
102,983
1,1,1,2,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-3-(1,2,2,2-tetrafluoroethoxy)propane
C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
InChI=1S/C11HF23O3/c12-1(2(13,14)15)35-10(31,32)4(18,7(23,24)25)37-11(33,34)5(19,8(26,27)28)36-9(29,30)3(16,17)6(20,21)22/h1H
QRLOKTBZZPZAMX-UHFFFAOYSA-N
C11HF23O3
618.09
617.955842
8.4
27.7
790
0
0
26
9
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HYDROXYLAMINE, O-ETHYL-, HYDROCHLORIDE
003332-29-4
76,850
O-ethylhydroxylamine;hydrochloride
CCON.Cl
InChI=1S/C2H7NO.ClH/c1-2-4-3;/h2-3H2,1H3;1H
NUXCOKIYARRTDC-UHFFFAOYSA-N
C2H8ClNO
97.54
97.029442
null
35.3
10
0
2
2
1
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHANIMIDAMIDE, MONOACETATE
003473-63-0
160,693
acetic acid;methanimidamide
CC(=O)O.C(=N)N
InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
XPOLVIIHTDKJRY-UHFFFAOYSA-N
C3H8N2O2
104.11
104.058578
null
87.2
41
0
3
3
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
1,3-PROPANEDIOL, 2-METHYLENE-
003513-81-3
77,048
2-methylidenepropane-1,3-diol
C=C(CO)CO
InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2
JFFYKITVXPZLQS-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
-0.4
40.5
43
0
2
2
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,1,1,5,5,5-HEXAMETHYL-3,3-BIS[(TRIMETHYLSILYL)OXY]TRISILOXANE
003555-47-3
19,086
tetrakis(trimethylsilyl) silicate
C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChI=1S/C12H36O4Si5/c1-17(2,3)13-21(14-18(4,5)6,15-19(7,8)9)16-20(10,11)12/h1-12H3
VNRWTCZXQWOWIG-UHFFFAOYSA-N
C12H36O4Si5
384.84
384.145992
null
36.9
266
0
0
4
8
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
STANNANE, TETRAOCTYL-
003590-84-9
77,145
tetraoctylstannane
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChI=1S/4C8H17.Sn/c4*1-3-5-7-8-6-4-2;/h4*1,3-8H2,2H3;
JTGNPNLBCGBCMP-UHFFFAOYSA-N
C32H68Sn
571.6
572.434305
null
0
281
0
0
0
28
33
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
1
1
1
1
TRISULFIDE, DIETHYL
003600-24-6
77,151
(ethyltrisulfanyl)ethane
CCSSSCC
InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3
OPMRTBDRQRSNDN-UHFFFAOYSA-N
C4H10S3
154.3
153.994464
2.1
75.9
26
0
0
3
4
7
null
217.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANAMINIUM, N-(2-HYDROXYETHYL)-N,N-DIMETHYL-3-[(1-OXOOCTADECYL)AMINO]-, P
003758-54-1
19,573
dihydrogen phosphate;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.OP(=O)(O)[O-]
InChI=1S/C25H52N2O2.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5(2,3)4/h28H,4-24H2,1-3H3;(H3,1,2,3,4)
CDWDDCFBDRKNLE-UHFFFAOYSA-N
C25H55N2O6P
510.7
510.379775
null
130
409
0
4
6
22
34
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-NONENOIC ACID
003760-11-0
97,730
non-2-enoic acid
CCCCCCC=CC(=O)O
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
ADLXTJMPCFOTOO-UHFFFAOYSA-N
C9H16O2
156.22
156.11503
3.2
37.3
128
0
1
2
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BUTANAMINE, HYDROCHLORIDE
003858-78-4
6,432,400
butan-1-amine;hydrochloride
CCCCN.Cl
InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H
ICXXXLGATNSZAV-UHFFFAOYSA-N
C4H12ClN
109.6
109.065827
null
26
13
0
2
1
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANOIC ACID, 3-METHYL-, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (Z)-
003915-83-1
6,429,039
[(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
CC(C)CC(=O)OC/C=C(/C)\CCC=C(C)C
InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9-
SOUKTGNMIRUIQN-ZROIWOOFSA-N
C15H26O2
238.37
238.19328
4.7
26.3
281
0
0
2
8
17
null
145.00 °C. @ 15.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHINE SULFIDE, TRIS(2-METHYLPROPYL)-
003982-87-4
99,410
tris(2-methylpropyl)-sulfanylidene-lambda5-phosphane
CC(C)CP(=S)(CC(C)C)CC(C)C
InChI=1S/C12H27PS/c1-10(2)7-13(14,8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3
MXRLZCWBOJMFJG-UHFFFAOYSA-N
C12H27PS
234.38
234.157109
5.1
32.1
161
0
0
1
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TETRADECANOIC ACID, 2-SULFO-, 1-METHYL ESTER, SODIUM SALT
004016-22-2
23,691,032
sodium 1-methoxy-1-oxotetradecane-2-sulfonate
CCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(16)20-2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
NPNCUQAIXIQSKQ-UHFFFAOYSA-M
C15H29NaO5S
344.4
344.16334
null
91.9
365
0
0
5
14
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OCTADECANOIC ACID, HYDRAZIDE
004130-54-5
20,088
octadecanehydrazide
CCCCCCCCCCCCCCCCCC(=O)NN
InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19/h2-17,19H2,1H3,(H,20,21)
BYTFESSQUGDMQQ-UHFFFAOYSA-N
C18H38N2O
298.5
298.298414
6.4
55.1
219
0
2
2
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NONANE, 1-IODO-
004282-42-2
20,275
1-iodononane
CCCCCCCCCI
InChI=1S/C9H19I/c1-2-3-4-5-6-7-8-9-10/h2-9H2,1H3
OGSJMFCWOUHXHN-UHFFFAOYSA-N
C9H19I
254.15
254.05315
5.8
0
52
0
0
0
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECANE, 1-IODO-
004282-44-4
20,276
1-iodoundecane
CCCCCCCCCCCI
InChI=1S/C11H23I/c1-2-3-4-5-6-7-8-9-10-11-12/h2-11H2,1H3
FKUQOQPBCHJHAP-UHFFFAOYSA-N
C11H23I
282.2
282.08445
6.9
0
71
0
0
0
9
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,6-OCTADIENE, 1-CHLORO-3,7-DIMETHYL-
004490-10-2
6,372,219
(2E)-1-chloro-3,7-dimethylocta-2,6-diene
CC(=CCC/C(=C/CCl)/C)C
InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
WLAUCMCTKPXDIY-JXMROGBWSA-N
C10H17Cl
172.69
172.101878
4.2
0
150
0
0
0
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILANE, DIAZIDODIMETHYL-
004774-73-6
78,506
diazido(dimethyl)silane
C[Si](C)(N=[N+]=[N-])N=[N+]=[N-]
InChI=1S/C2H6N6Si/c1-9(2,7-5-3)8-6-4/h1-2H3
QYNWVPNBQDQHJF-UHFFFAOYSA-N
C2H6N6Si
142.2
142.042321
null
28.7
163
0
0
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, OCTADECYL ESTER
004813-57-4
62,552
octadecyl prop-2-enoate
CCCCCCCCCCCCCCCCCCOC(=O)C=C
InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21(22)4-2/h4H,2-3,5-20H2,1H3
FSAJWMJJORKPKS-UHFFFAOYSA-N
C21H40O2
324.5
324.302831
9.4
26.3
261
0
0
2
19
23
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
2-DODECENAL
004826-62-4
5,283,361
(E)-dodec-2-enal
CCCCCCCCC/C=C/C=O
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
SSNZFFBDIMUILS-ZHACJKMWSA-N
C12H22O
182.3
182.167065
4.8
17.1
127
0
0
1
9
13
null
73.00 to 74.00 °C. @ 0.50 mm Hg
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
TETRADECANEDIOIC ACID, DIMETHYL ESTER
005024-21-5
78,727
dimethyl tetradecanedioate
COC(=O)CCCCCCCCCCCCC(=O)OC
InChI=1S/C16H30O4/c1-19-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)20-2/h3-14H2,1-2H3
ZDJFDFNNEAPGOP-UHFFFAOYSA-N
C16H30O4
286.41
286.214409
5.2
52.6
225
0
0
4
15
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBONIC ACID, DYSPROSIUM(3+) SALT (3:2)
005066-34-2
165,282
bis(dysprosium(3+));tricarbonate
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[Dy+3].[Dy+3]
InChI=1S/3CH2O3.2Dy/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6
QGXMZGYYAAPYRV-UHFFFAOYSA-H
C3Dy2O9
505.03
505.81022
null
190
18
0
0
9
0
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ACETIC ACID, COMPD. WITH N,N-DIETHYLETHANAMINE (1:1)
005204-74-0
165,295
acetic acid;N,N-diethylethanamine
CCN(CC)CC.CC(=O)O
InChI=1S/C6H15N.C2H4O2/c1-4-7(5-2)6-3;1-2(3)4/h4-6H2,1-3H3;1H3,(H,3,4)
AVBGNFCMKJOFIN-UHFFFAOYSA-N
C8H19NO2
161.24
161.141579
null
40.5
56
0
1
3
3
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTANOIC ACID, ZIRCONIUM(4+) SALT
005206-47-3
6,452,564
tetrakis(octanoate);zirconium(4+)
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zr+4]
InChI=1S/4C8H16O2.Zr/c4*1-2-3-4-5-6-7-8(9)10;/h4*2-7H2,1H3,(H,9,10);/q;;;;+4/p-4
BPYXFMVJXTUYRV-UHFFFAOYSA-J
C32H60O8Zr
664
662.333518
null
161
83
0
0
8
20
41
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,2-ETHANEDISULFONIC ACID, DISODIUM SALT
005325-43-9
79,220
disodium;ethane-1,2-disulfonate
C(CS(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C2H6O6S2.2Na/c3-9(4,5)1-2-10(6,7)8;;/h1-2H2,(H,3,4,5)(H,6,7,8);;/q;2*+1/p-2
BJTHMUJCKBTCFR-UHFFFAOYSA-L
C2H4Na2O6S2
234.16
233.924469
null
131
212
0
0
6
1
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-OCTANOL, 3-METHYL-
005340-36-3
21,432
3-methyloctan-3-ol
CCCCCC(C)(CC)O
InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3
JEWXYDDSLPIBBO-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3
20.2
80
0
1
1
5
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRISILOXANE, 3-ETHENYL-1,1,1,5,5,5-HEXAMETHYL-3-[(TRIMETHYLSILYL)OXY]-
005356-84-3
79,316
ethenyl-tris(trimethylsilyloxy)silane
C[Si](C)(C)O[Si](C=C)(O[Si](C)(C)C)O[Si](C)(C)C
InChI=1S/C11H30O3Si4/c1-11-18(12-15(2,3)4,13-16(5,6)7)14-17(8,9)10/h11H,1H2,2-10H3
CHEFFAKKAFRMHG-UHFFFAOYSA-N
C11H30O3Si4
322.69
322.127201
null
27.7
245
0
0
3
7
18
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-NONANONE, 5-ETHYL-
005440-89-1
95,561
5-ethylnonan-2-one
CCCCC(CC)CCC(=O)C
InChI=1S/C11H22O/c1-4-6-7-11(5-2)9-8-10(3)12/h11H,4-9H2,1-3H3
BUGODZVINXTXEH-UHFFFAOYSA-N
C11H22O
170.29
170.167065
3.7
17.1
118
0
0
1
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBAMIMIDOTHIOIC ACID, 1,3-PROPANEDIYL ESTER, DIHYDROBROMIDE
005442-32-0
79,511
3-carbamimidoylsulfanylpropyl carbamimidothioate;dihydrobromide
C(CSC(=N)N)CSC(=N)N.Br.Br
InChI=1S/C5H12N4S2.2BrH/c6-4(7)10-2-1-3-11-5(8)9;;/h1-3H2,(H3,6,7)(H3,8,9);2*1H
VKQIPFNBHQJEQV-UHFFFAOYSA-N
C5H14Br2N4S2
354.1
353.90061
null
150
131
0
6
4
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTANOIC ACID, BUTYL ESTER
005454-28-4
21,596
butyl heptanoate
CCCCCCC(=O)OCCCC
InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3
YPQSPODHFDGVAC-UHFFFAOYSA-N
C11H22O2
186.29
186.16198
3.8
26.3
121
0
0
2
9
13
null
226.20 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-METHYL-, HEPTYL ESTER
005459-37-0
79,568
heptyl 2-methylprop-2-enoate
CCCCCCCOC(=O)C(=C)C
InChI=1S/C11H20O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h2,4-9H2,1,3H3
MDNFYIAABKQDML-UHFFFAOYSA-N
C11H20O2
184.27
184.14633
4.5
26.3
161
0
0
2
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 3-MERCAPTO-, ETHYL ESTER
005466-06-8
21,625
ethyl 3-sulfanylpropanoate
CCOC(=O)CCS
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
CJQWLNNCQIHKHP-UHFFFAOYSA-N
C5H10O2S
134.2
134.040151
0.7
27.3
72
0
1
3
4
8
null
75.00 to 76.00 °C. @ 10.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-OCTADECENAMIDE, N,N-DIBUTYL-, (Z)-
005831-80-1
6,436,342
(Z)-N,N-dibutyloctadec-9-enamide
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCC)CCCC
InChI=1S/C26H51NO/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(24-8-5-2)25-9-6-3/h15-16H,4-14,17-25H2,1-3H3/b16-15-
YMGHPIVBMBXPCR-NXVVXOECSA-N
C26H51NO
393.7
393.397065
9.7
20.3
342
0
0
1
21
28
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, (DIMETHOXYPHOSPHINYL)-, METHYL ESTER
005927-18-4
80,029
methyl 2-dimethoxyphosphorylacetate
COC(=O)CP(=O)(OC)OC
InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
SIGOIUCRXKUEIG-UHFFFAOYSA-N
C5H11O5P
182.11
182.03441
-0.6
61.8
170
0
0
5
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DISULFIDE, BIS(1-METHYLPROPYL)
005943-30-6
94,314
2-(butan-2-yldisulfanyl)butane
CCC(C)SSC(C)CC
InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3
QTWKINKGAHTPFJ-UHFFFAOYSA-N
C8H18S2
178.4
178.084993
3.6
50.6
63
0
0
2
5
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-OCTENAL, 3,7-DIMETHYL-, (S)-
005949-05-3
443,157
(3S)-3,7-dimethyloct-6-enal
C[C@@H](CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1
NEHNMFOYXAPHSD-JTQLQIEISA-N
C10H18O
154.25
154.135765
3
17.1
132
0
0
1
5
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
2-PROPANOL, 1,3-BIS(DIMETHYLAMINO)-
005966-51-8
22,263
1,3-bis(dimethylamino)propan-2-ol
CN(C)CC(CN(C)C)O
InChI=1S/C7H18N2O/c1-8(2)5-7(10)6-9(3)4/h7,10H,5-6H2,1-4H3
JGVZJRHAZOBPMW-UHFFFAOYSA-N
C7H18N2O
146.23
146.141913
-0.3
26.7
73
0
1
3
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANAMINE, N-METHYL-3-(TRIETHOXYSILYL)-
006044-50-4
80,142
N-methyl-3-triethoxysilylpropan-1-amine
CCO[Si](CCCNC)(OCC)OCC
InChI=1S/C10H25NO3Si/c1-5-12-15(13-6-2,14-7-3)10-8-9-11-4/h11H,5-10H2,1-4H3
DTPZJXALAREFEY-UHFFFAOYSA-N
C10H25NO3Si
235.4
235.16037
null
39.7
130
0
1
4
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-METHYL-, PENTADECYL ESTER
006140-74-5
80,232
pentadecyl 2-methylprop-2-enoate
CCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20)18(2)3/h2,4-17H2,1,3H3
YOTGRUGZMVCBLS-UHFFFAOYSA-N
C19H36O2
296.5
296.27153
8.8
26.3
258
0
0
2
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
GLYCINE, N-(2-ETHOXY-2-OXOETHYL)-, ETHYL ESTER
006290-05-7
80,502
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate
CCOC(=O)CNCC(=O)OCC
InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3
LJDNMOCAQVXVKY-UHFFFAOYSA-N
C8H15NO4
189.21
189.100108
0.4
64.6
152
0
1
5
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTANOIC ACID, 2-METHYL-, BUTYL ESTER
006297-41-2
95,539
butyl 2-methylpentanoate
CCCCOC(=O)C(C)CCC
InChI=1S/C10H20O2/c1-4-6-8-12-10(11)9(3)7-5-2/h9H,4-8H2,1-3H3
FMVUGLMJUHFPSJ-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.3
26.3
121
0
0
2
7
12
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
SILICIC ACID (H4SIO4), TETRAPENTYL ESTER
006382-12-3
80,798
tetrapentyl silicate
CCCCCO[Si](OCCCCC)(OCCCCC)OCCCCC
InChI=1S/C20H44O4Si/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-20H2,1-4H3
KCTGOQZIKPDZNK-UHFFFAOYSA-N
C20H44O4Si
376.6
376.300886
null
36.9
211
0
0
4
20
25
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
NONANOIC ACID, PROPYL ESTER
006513-03-7
81,006
propyl nonanoate
CCCCCCCCC(=O)OCCC
InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h3-11H2,1-2H3
HCMSDHYNNJTLRW-UHFFFAOYSA-N
C12H24O2
200.32
200.17763
4.5
26.3
132
0
0
2
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, (-)-
006645-46-1
656,657
[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium chloride
C[N+](C)(C)C[C@@H](CC(=O)O)O.[Cl-]
InChI=1S/C7H15NO3.ClH/c1-8(2,3)5-6(9)4-7(10)11;/h6,9H,4-5H2,1-3H3;1H/t6-;/m1./s1
JXXCENBLGFBQJM-FYZOBXCZSA-N
C7H16ClNO3
197.66
197.081871
null
57.5
139
0
2
4
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-METHYL-, 1,10-DECANEDIYL ESTER
006701-13-9
81,196
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C18H30O4/c1-15(2)17(19)21-13-11-9-7-5-6-8-10-12-14-22-18(20)16(3)4/h1,3,5-14H2,2,4H3
LRZPQLZONWIQOJ-UHFFFAOYSA-N
C18H30O4
310.4
310.214409
5.5
52.6
335
0
0
4
15
22
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
ACETIC ACID, HYDROXY[(1-OXO-2-PROPENYL)AMINO]-
006737-24-2
92,230
2-hydroxy-2-(prop-2-enoylamino)acetic acid
C=CC(=O)NC(C(=O)O)O
InChI=1S/C5H7NO4/c1-2-3(7)6-4(8)5(9)10/h2,4,8H,1H2,(H,6,7)(H,9,10)
NEYTXADIGVEHQD-UHFFFAOYSA-N
C5H7NO4
145.11
145.037508
-0.8
86.6
165
0
3
4
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-METHYL-, POTASSIUM SALT
006900-35-2
23,667,354
potassium 2-methylprop-2-enoate
CC(=C)C(=O)[O-].[K+]
InChI=1S/C4H6O2.K/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+1/p-1
LLLCSBYSPJHDJX-UHFFFAOYSA-M
C4H5KO2
124.18
123.992661
null
40.1
87
0
0
2
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXANEDIOIC ACID, BIS(1-METHYLETHYL) ESTER
006938-94-9
23,368
dipropan-2-yl hexanedioate
CC(C)OC(=O)CCCCC(=O)OC(C)C
InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
ZDQWESQEGGJUCH-UHFFFAOYSA-N
C12H22O4
230.3
230.151809
2.2
52.6
197
0
0
4
9
16
null
251.00 to 253.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PROPANENITRILE, 3-BUTOXY-
006959-71-3
23,395
3-butoxypropanenitrile
CCCCOCCC#N
InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
AWVNJBFNHGQUQU-UHFFFAOYSA-N
C7H13NO
127.18
127.099714
1
33
92
0
0
2
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-DODECANAMINIUM, N,N-DIDODECYL-N-METHYL-, CHLORIDE
007173-54-8
81,601
tridodecyl(methyl)azanium chloride
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
InChI=1S/C37H78N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;/h5-37H2,1-4H3;1H/q+1;/p-1
SBHRWOBHKASWGU-UHFFFAOYSA-M
C37H78ClN
572.5
571.582279
null
0
357
0
0
1
33
39
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-CYANO-, 2-PROPENYL ESTER
007324-02-9
81,757
prop-2-enyl 2-cyanoprop-2-enoate
C=CCOC(=O)C(=C)C#N
InChI=1S/C7H7NO2/c1-3-4-10-7(9)6(2)5-8/h3H,1-2,4H2
ITCZEZQMUWEPQP-UHFFFAOYSA-N
C7H7NO2
137.14
137.047679
1.3
50.1
209
0
0
3
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-METHYL-, 1,2,3-PROPANETRIYL ESTER
007401-88-9
81,892
2,3-bis(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C
InChI=1S/C15H20O6/c1-9(2)13(16)19-7-12(21-15(18)11(5)6)8-20-14(17)10(3)4/h12H,1,3,5,7-8H2,2,4,6H3
NEBBLNDVSSWJLL-UHFFFAOYSA-N
C15H20O6
296.31
296.125988
2.9
78.9
445
0
0
6
11
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,5-PENTANEDISULFONIC ACID, 1,5-DIHYDROXY-, DISODIUM SALT
007420-89-5
110,991
disodium;1,5-dihydroxypentane-1,5-disulfonate
C(CC(O)S(=O)(=O)[O-])CC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C5H12O8S2.2Na/c6-4(14(8,9)10)2-1-3-5(7)15(11,12)13;;/h4-7H,1-3H2,(H,8,9,10)(H,11,12,13);;/q;2*+1/p-2
YGZZDQOCTFVBFC-UHFFFAOYSA-L
C5H10Na2O8S2
308.2
307.961248
null
172
306
0
2
8
4
17
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
2,4-HEXADIENOIC ACID, 2-PROPENYL ESTER, (E,E)-
007493-75-6
6,435,833
prop-2-enyl (2E,4E)-hexa-2,4-dienoate
C/C=C/C=C/C(=O)OCC=C
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
CVNZYQJBZIJLCL-TWTPFVCWSA-N
C9H12O2
152.19
152.08373
2.2
26.3
178
0
0
2
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, DIOCTADECYL ESTER
007516-70-3
5,463,501
dioctadecyl (Z)-but-2-enedioate
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCCCC
InChI=1S/C40H76O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3/b36-35-
XHSDDKAGJYJAQM-KXYMVQBMSA-N
C40H76O4
621
620.574361
17.9
52.6
562
0
0
4
38
44
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
L-ASPARAGINE, N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-
007536-55-2
82,035
(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
FYYSQDHBALBGHX-YFKPBYRVSA-N
C9H16N2O5
232.23
232.105922
-0.6
119
295
0
3
5
6
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTANOIC ACID, 3,7-DIMETHYL-6-OCTENYL ESTER
007540-53-6
61,416
3,7-dimethyloct-6-enyl pentanoate
CCCCC(=O)OCCC(C)CCC=C(C)C
InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
PFOJEJPZUVQHEH-UHFFFAOYSA-N
C15H28O2
240.38
240.20893
5.1
26.3
227
0
0
2
10
17
null
237.00 to 240.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1,16-HEXADECANEDIOL
007735-42-4
82,184
hexadecane-1,16-diol
C(CCCCCCCCO)CCCCCCCO
InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
GJBXIPOYHVMPQJ-UHFFFAOYSA-N
C16H34O2
258.44
258.25588
5.7
40.5
121
0
2
2
15
18
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
DECANE, 1,1-DIMETHOXY-
007779-41-1
24,513
1,1-dimethoxydecane
CCCCCCCCCC(OC)OC
InChI=1S/C12H26O2/c1-4-5-6-7-8-9-10-11-12(13-2)14-3/h12H,4-11H2,1-3H3
NCRNCSZWOOYBQF-UHFFFAOYSA-N
C12H26O2
202.33
202.19328
4.6
18.5
100
0
0
2
10
14
null
218.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER
007779-75-1
522,677
2-methylpropyl 3-oxobutanoate
CC(C)COC(=O)CC(=O)C
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
ZYXNLVMBIHVDRH-UHFFFAOYSA-N
C8H14O3
158.19
158.094294
1.2
43.4
149
0
0
3
5
11
null
196.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, AMMONIUM MAGNESIUM SALT (1:1:1)
007785-21-9
178,727
azanium;magnesium;phosphate
[NH4+].[O-]P(=O)([O-])[O-].[Mg+2]
InChI=1S/Mg.H3N.H3O4P/c;;1-5(2,3)4/h;1H3;(H3,1,2,3,4)/q+2;;/p-2
MXZRMHIULZDAKC-UHFFFAOYSA-L
H4MgNO4P
137.32
136.972836
null
87.3
36
0
1
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTANAL, 2-METHYL-
007786-29-0
24,583
2-methyloctanal
CCCCCCC(C)C=O
InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
ZKPFRIDJMMOODR-UHFFFAOYSA-N
C9H18O
142.24
142.135765
3.3
17.1
78
0
0
1
6
10
null
82.00 to 83.00 °C. @ 20.00 mm Hg
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
IRIDIUM BROMIDE (IRBR4)
007789-64-2
14,029,372
tetrabromoiridium
Br[Ir](Br)(Br)Br
InChI=1S/4BrH.Ir/h4*1H;/q;;;;+4/p-4
IYWTUWKWQJIZPO-UHFFFAOYSA-J
Br4Ir
511.83
512.63218
null
0
19
0
0
0
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALLADIUM IODIDE (PDI2)
007790-38-7
424,947
diiodopalladium
[Pd](I)I
InChI=1S/2HI.Pd/h2*1H;/q;;+2/p-2
HNNUTDROYPGBMR-UHFFFAOYSA-L
I2Pd
360.23
359.71243
null
0
2
0
0
0
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-OCTADECENOIC ACID (Z)-, 2-METHYLPROPYL ESTER
010024-47-2
6,436,361
2-methylpropyl (Z)-octadec-9-enoate
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C
InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h11-12,21H,4-10,13-20H2,1-3H3/b12-11-
GXJLQJFVFMCVHG-QXMHVHEDSA-N
C22H42O2
338.6
338.318481
8.9
26.3
294
0
0
2
18
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-NONYNOIC ACID, ETHYL ESTER
010031-92-2
61,451
ethyl non-2-ynoate
CCCCCCC#CC(=O)OCC
InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
BFZNMUGAZYAMTG-UHFFFAOYSA-N
C11H18O2
182.26
182.13068
4.1
26.3
195
0
0
2
6
13
null
121.00 to 122.00 °C. @ 13.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1