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
2-PROPENOIC ACID, OXYBIS(2,1-ETHANEDIYLOXY-2,1-ETHANEDIYL) ESTER
017831-71-9
28,803
2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
InChI=1S/C14H22O7/c1-3-13(15)20-11-9-18-7-5-17-6-8-19-10-12-21-14(16)4-2/h3-4H,1-2,5-12H2
HCLJOFJIQIJXHS-UHFFFAOYSA-N
C14H22O7
302.32
302.136553
0.7
80.3
284
0
0
7
16
21
less than 65 °F (NTP, 1992)
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
MANGANESE BIS(DIHYDROGEN PHOSPHATE)
018718-07-5
161,254
manganese(2+) diphosphate
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Mn+2]
InChI=1S/Mn.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-6
NAAXGLXYRDSIRS-UHFFFAOYSA-H
MnO8P2-4
244.88
244.844884
null
173
36
-4
0
8
0
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
SODIUM METASILICATE PENTAHYDRATE
010213-79-3
61,495
disodium;dioxido(oxo)silane;pentahydrate
O.O.O.O.O.[O-][Si](=O)[O-].[Na+].[Na+]
InChI=1S/2Na.O3Si.5H2O/c;;1-4(2)3;;;;;/h;;;5*1H2/q2*+1;-2;;;;;
ADPGKKZKGXANON-UHFFFAOYSA-N
H10Na2O8Si
212.14
211.994032
null
68.2
18
0
5
8
0
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Butylphosphonic Dichloride
002302-80-9
520,014
1-dichlorophosphorylbutane
CCCCP(=O)(Cl)Cl
InChI=1S/C4H9Cl2OP/c1-2-3-4-8(5,6)7/h2-4H2,1H3
YITVQRWHXAYYIX-UHFFFAOYSA-N
C4H9Cl2OP
174.99
173.976807
2.2
17.1
98
0
0
1
3
8
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIHEXYLTETRADECYLPHOSPHONIUM DICYANAMIDE
701921-71-3
16,217,238
cyanoiminomethylideneazanide;trihexyl(tetradecyl)phosphanium
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.C(=[N-])=NC#N
InChI=1S/C32H68P.C2N3/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;3-1-5-2-4/h5-32H2,1-4H3;/q+1;-1
DOMOOBQQQGXLGU-UHFFFAOYSA-N
C34H68N3P
549.9
549.515086
null
37.2
405
0
0
3
28
38
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
LITHIUM HYDROXIDE (7LI(OH)), MONOHYDRATE
076576-68-6
23,676,737
lithium-7(1+);hydroxide;hydrate
[7Li+].O.[OH-]
InChI=1S/Li.2H2O/h;2*1H2/q+1;;/p-1/i1+0;;
GLXDVVHUTZTUQK-GLJCYROLSA-M
H3LiO2
42.039
42.029308
null
2
2
0
2
2
0
3
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
TRI-TERT-BUTYLPHOSPHONIUM TETRAFLUOROBORATE
131274-22-1
2,734,635
tritert-butylphosphanium tetrafluoroborate
[B-](F)(F)(F)F.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C
InChI=1S/C12H27P.BF4/c1-10(2,3)13(11(4,5)6)12(7,8)9;2-1(3,4)5/h1-9H3;/q;-1/p+1
YTJUCJAUJCXFTN-UHFFFAOYSA-O
C12H28BF4P
290.13
290.195781
null
0
147
0
0
5
3
18
null
null
0
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
OXALIC ACID-13C2 DIHYDRATE
286367-59-7
16,213,469
oxalic acid;dihydrate
[13C](=O)([13C](=O)O)O.O.O
InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2/i1+1,2+1;;
GEVPUGOOGXGPIO-BQTCFENJSA-N
C2H6O6
128.05
128.023148
null
76.6
71
0
4
6
1
8
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
3-HYDROXYPROPIONIC ACID
000503-66-2
68,152
3-hydroxypropanoic acid
C(CO)C(=O)O
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
ALRHLSYJTWAHJZ-UHFFFAOYSA-N
C3H6O3
90.08
90.031694
-1
57.5
50
0
2
3
2
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TUNGSTEN TETRACHLORIDE
013470-13-8
139,468
tetrachlorotungsten
Cl[W](Cl)(Cl)Cl
InChI=1S/4ClH.W/h4*1H;/q;;;;+4/p-4
YOUIDGQAIILFBW-UHFFFAOYSA-J
Cl4W
325.6
325.823394
null
0
19
0
0
0
0
5
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N-(3-AMINOPROPYL)CARBAMIC ACID TERT-BUTYL ESTER
075178-96-0
2,735,700
tert-butyl N-(3-aminopropyl)carbamate
CC(C)(C)OC(=O)NCCCN
InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
POHWAQLZBIMPRN-UHFFFAOYSA-N
C8H18N2O2
174.24
174.136828
0.3
64.4
140
0
2
3
5
12
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
METHYL VINYL SULFONE
003680-02-2
19,354
1-methylsulfonylethene
CS(=O)(=O)C=C
InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3
WUIJTQZXUURFQU-UHFFFAOYSA-N
C3H6O2S
106.15
106.008851
0.1
42.5
125
0
0
2
1
6
greater than 230 °F (NTP, 1992)
252 to 255 °F at 24 mmHg (NTP, 1992)
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
SODIUM BIS(2-ETHYLHEXYL-D17) SULFOSUCCINATE
175736-89-7
71,309,678
sodium 1,4-bis[1,1,2,3,3,4,4,5,5,6,6,6-dodecadeuterio-2-(1,1,2,2,2-pentadeuterioethyl)hexoxy]-1,4-dioxobutane-2-sulfonate
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])OC(=O)CC(C(=O)OC([2H])([2H])C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])S(=O)(=O)[O-].[Na+]
InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,14D2,15D2,16D,17D;
APSBXTVYXVQYAB-MTXGETQSSA-M
C20H37NaO7S
478.8
478.429178
null
118
546
0
0
7
18
29
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIBUTYLTETRADECYLPHOSPHONIUM CHLORIDE
081741-28-8
9,889,168
tributyl(tetradecyl)phosphanium chloride
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
InChI=1S/C26H56P.ClH/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H/q+1;/p-1
AKUNSPZHHSNFFX-UHFFFAOYSA-M
C26H56ClP
435.1
434.380817
null
0
252
0
0
1
22
28
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
DIMETHYL VINYLPHOSPHONATE
004645-32-3
78,376
1-dimethoxyphosphorylethene
COP(=O)(C=C)OC
InChI=1S/C4H9O3P/c1-4-8(5,6-2)7-3/h4H,1H2,2-3H3
CQCXMYUCNSJSKG-UHFFFAOYSA-N
C4H9O3P
136.09
136.028931
0
35.5
112
0
0
3
3
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,1,1,3,3,3-HEXAFLUORO-2-PROPANOL-D2
038701-74-5
2,724,852
2-deuterio-2-deuteriooxy-1,1,1,3,3,3-hexafluoropropane
[2H]C(C(F)(F)F)(C(F)(F)F)O[2H]
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H/i1D,10D
BYEAHWXPCBROCE-AWPANEGFSA-N
C3H2F6O
170.05
170.013537
1.7
20.2
97
0
1
7
0
10
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
AMINOACETONE HYDROCHLORIDE
007737-17-9
3,084,025
1-aminopropan-2-one;hydrochloride
CC(=O)CN.Cl
InChI=1S/C3H7NO.ClH/c1-3(5)2-4;/h2,4H2,1H3;1H
RUCLDQBBIJKQHO-UHFFFAOYSA-N
C3H8ClNO
109.55
109.029442
null
43.1
42
0
2
2
1
6
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,3-BIS(TRIFLUOROMETHYL)-1,1,1,4,4,4-HEXAFLUORO-2,3-BUTANEDIOL
000918-21-8
13,518
1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol
C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O
InChI=1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
GKDCWKGUOZVDFX-UHFFFAOYSA-N
C6H2F12O2
334.06
333.986317
3.1
40.5
292
0
2
14
1
20
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N,N',N"-TRIS(1-METHYLETHYL)-GUANIDINE
121948-77-4
547,015
1,2,3-tri(propan-2-yl)guanidine
CC(C)NC(=NC(C)C)NC(C)C
InChI=1S/C10H23N3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3,(H2,11,12,13)
ALOOBTJGUXDERE-UHFFFAOYSA-N
C10H23N3
185.31
185.189198
1.8
36.4
148
0
2
1
5
13
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HYDROGEN HEXACHLOROIRIDATE(IV) HYDRATE
110802-84-1
16,211,483
tetrachloroiridium;hydrate;dihydrochloride
O.Cl.Cl.Cl[Ir](Cl)(Cl)Cl
InChI=1S/6ClH.Ir.H2O/h6*1H;;1H2/q;;;;;;+4;/p-4
YDVQBPXDKJKDME-UHFFFAOYSA-J
Cl6H4IrO
425
424.7993
null
1
19
0
3
1
0
8
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-HYDROXYETHYL 2-BROMOISOBUTYRATE
189324-13-8
11,481,256
2-hydroxyethyl 2-bromo-2-methylpropanoate
CC(C)(C(=O)OCCO)Br
InChI=1S/C6H11BrO3/c1-6(2,7)5(9)10-4-3-8/h8H,3-4H2,1-2H3
MHXMVFDLNGKBSR-UHFFFAOYSA-N
C6H11BrO3
211.05
209.98916
0.8
46.5
122
0
1
3
4
10
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ISOOCTYLAMINE
001321-35-3
73,985
6-methylheptan-1-amine
CC(C)CCCCCN
InChI=1S/C8H19N/c1-8(2)6-4-3-5-7-9/h8H,3-7,9H2,1-2H3
LPULCTXGGDJCTO-UHFFFAOYSA-N
C8H19N
129.24
129.15175
2.9
26
50
0
1
1
5
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-(OCTYLOXY)ETHANOL
010020-43-6
82,296
2-octoxyethanol
CCCCCCCCOCCO
InChI=1S/C10H22O2/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
ZQCIMPBZCZUDJM-UHFFFAOYSA-N
C10H22O2
174.28
174.16198
2.9
29.5
74
0
1
2
9
12
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
METHYL(2E)-4-CHLORO-4-OXOBUT-2-ENOATE
017081-97-9
574,607
methyl 4-chloro-4-oxobut-2-enoate
COC(=O)C=CC(=O)Cl
InChI=1S/C5H5ClO3/c1-9-5(8)3-2-4(6)7/h2-3H,1H3
JHDQHPJHLHKZDL-UHFFFAOYSA-N
C5H5ClO3
148.54
147.992722
1.4
43.4
150
0
0
3
3
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
DEA NONOATE
372965-00-9
135,482,068
(Z)-diethylamino-hydroxyimino-oxidoazanium;N-ethylethanamine
CCNCC.CCN(CC)/[N+](=N/O)/[O-]
InChI=1S/C4H11N3O2.C4H11N/c1-3-6(4-2)7(9)5-8;1-3-5-4-2/h8H,3-4H2,1-2H3;5H,3-4H2,1-2H3/b7-5-;
BCWUDVHLRZWMBE-YJOCEBFMSA-N
C8H22N4O2
206.29
206.174276
null
76.6
111
0
2
5
5
14
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERT-BUTYL (2-(2-(2-AMINOETHOXY)ETHOXY)ETHYL)CARBAMATE
153086-78-3
9,881,394
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CC(C)(C)OC(=O)NCCOCCOCCN
InChI=1S/C11H24N2O4/c1-11(2,3)17-10(14)13-5-7-16-9-8-15-6-4-12/h4-9,12H2,1-3H3,(H,13,14)
OCUICOFGFQENAS-UHFFFAOYSA-N
C11H24N2O4
248.32
248.173607
-0.3
82.8
204
0
2
5
10
17
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(E)-ETHYL 4-CHLORO-4-OXOBUT-2-ENOATE
026367-48-6
11,105,675
ethyl (E)-4-chloro-4-oxobut-2-enoate
CCOC(=O)/C=C/C(=O)Cl
InChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3/b4-3+
YYLWXDIGYFPUSK-ONEGZZNKSA-N
C6H7ClO3
162.57
162.008372
1.2
43.4
162
0
0
3
4
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
1
0
0
2,5,8-TRIOXA-11-AZADODECANE
051952-13-7
12,621,265
2-[2-(2-methoxyethoxy)ethoxy]-N-methylethanamine
CNCCOCCOCCOC
InChI=1S/C8H19NO3/c1-9-3-4-11-7-8-12-6-5-10-2/h9H,3-8H2,1-2H3
XOTTZADIXWMSNG-UHFFFAOYSA-N
C8H19NO3
177.24
177.136494
-0.6
39.7
80
0
1
4
9
12
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,3'-BIS(DIMETHYLAMINO)DIPROPYLAMINE
006711-48-4
81,207
N-[3-(dimethylamino)propyl]-N',N'-dimethylpropane-1,3-diamine
CN(C)CCCNCCCN(C)C
InChI=1S/C10H25N3/c1-12(2)9-5-7-11-8-6-10-13(3)4/h11H,5-10H2,1-4H3
BXYVQNNEFZOBOZ-UHFFFAOYSA-N
C10H25N3
187.33
187.204848
0.6
18.5
90
0
1
3
8
13
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TERT-BUTYL (5-AMINOPENTYL)CARBAMATE(NH2-C5-NH-BOC)
051644-96-3
4,352
tert-butyl N-(5-aminopentyl)carbamate
CC(C)(C)OC(=O)NCCCCCN
InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h4-8,11H2,1-3H3,(H,12,13)
DPLOGSUBQDREOU-UHFFFAOYSA-N
C10H22N2O2
202.29
202.168128
1.1
64.4
164
0
2
3
7
14
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TIN (IV) CHLORIDE BIS (2,4-PENTANEDIONATE)
016919-46-3
16,685,263
4-[dichloro(4-oxopent-2-en-2-yloxy)stannyl]oxypent-3-en-2-one
CC(=CC(=O)C)O[Sn](OC(=CC(=O)C)C)(Cl)Cl
InChI=1S/2C5H8O2.2ClH.Sn/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;2*1H;/q;;;;+4/p-4
DTMARTPDQMQTRX-UHFFFAOYSA-J
C10H14Cl2O4Sn
387.83
387.929117
null
52.6
341
0
0
4
6
17
null
null
0
1
1
1
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
0
MANGANESE BIS(TRIFLUOROMETHANESULFONATE)
055120-76-8
92,004,361
manganese;bis(trifluoromethanesulfonic acid)
C(F)(F)(F)S(=O)(=O)O.C(F)(F)(F)S(=O)(=O)O.[Mn]
InChI=1S/2CHF3O3S.Mn/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);
PNLVFLLUCISQES-UHFFFAOYSA-N
C2H2F6MnO6S2
355.1
354.857742
null
126
158
0
2
12
0
17
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ETHYL HYDROGEN HEPTANE-1,7-DIOATE
033018-91-6
118,383
7-ethoxy-7-oxoheptanoic acid
CCOC(=O)CCCCCC(=O)O
InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
NQYXFXWKKYGBNL-UHFFFAOYSA-N
C9H16O4
188.22
188.104859
1.2
63.6
165
0
1
4
8
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBONOCHLORIDIC ACID, OXYDI-2,1-ETHANEDIYL ESTER
000106-75-2
7,828
2-(2-carbonochloridoyloxyethoxy)ethyl carbonochloridate
C(COC(=O)Cl)OCCOC(=O)Cl
InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2
XFSAZBKSWGOXRH-UHFFFAOYSA-N
C6H8Cl2O5
231.03
229.974879
2
61.8
154
0
0
5
8
13
295 °F; 146 °C (OPEN CUP)
127 °C AT 5 MM HG
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORODITHIOIC ACID, O,O-BIS(1-METHYLETHYL) ESTER
000107-56-2
7,876
di(propan-2-yloxy)-sulfanyl-sulfanylidene-lambda5-phosphane
CC(C)OP(=S)(OC(C)C)S
InChI=1S/C6H15O2PS2/c1-5(2)7-9(10,11)8-6(3)4/h5-6H,1-4H3,(H,10,11)
SZXCCXFNQHQRGF-UHFFFAOYSA-N
C6H15O2PS2
214.3
214.025109
3.3
51.6
145
0
1
4
4
11
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Ethanol, 2-(isopropylamino)-
000109-56-8
7,994
2-(propan-2-ylamino)ethanol
CC(C)NCCO
InChI=1S/C5H13NO/c1-5(2)6-3-4-7/h5-7H,3-4H2,1-2H3
RILLZYSZSDGYGV-UHFFFAOYSA-N
C5H13NO
103.16
103.099714
-0.1
32.3
37
0
2
2
3
7
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(BUTYLAMINO)ETHANOL
000111-75-1
8,132
2-(butylamino)ethanol
CCCCNCCO
InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
LJDSTRZHPWMDPG-UHFFFAOYSA-N
C6H15NO
117.19
117.115364
0.4
32.3
39
0
2
2
5
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBAMODITHIOIC ACID, DIBUTYL, SODIUM SALT
000136-30-1
546,717
sodium N,N-dibutylcarbamodithioate
CCCCN(CCCC)C(=S)[S-].[Na+]
InChI=1S/C9H19NS2.Na/c1-3-5-7-10(9(11)12)8-6-4-2;/h3-8H2,1-2H3,(H,11,12);/q;+1/p-1
HUMLQUKVJARKRN-UHFFFAOYSA-M
C9H18NNaS2
227.4
227.077836
null
36.3
123
0
0
2
6
13
null
null
1
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
1
0
CARBAMODITHIOC ACID, METHYL,-MONOPOTASSIUM SALT
000137-41-7
23,690,432
potassium N-methylcarbamodithioate
CNC(=S)[S-].[K+]
InChI=1S/C2H5NS2.K/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1
DQRQIQZHRCRSDB-UHFFFAOYSA-M
C2H4KNS2
145.29
144.942223
null
45.1
46
0
1
2
0
6
null
null
1
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
4-UNDECANOL, 7-ETHYL-2-METHYL-, HYDROGEN SULFATE, SODIUM SALT
000139-88-8
23,665,772
sodium (7-ethyl-2-methylundecan-4-yl) sulfate
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+]
InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1
FVEFRICMTUKAML-UHFFFAOYSA-M
C14H29NaO4S
316.43
316.168425
null
74.8
312
0
0
4
11
20
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
NICKEL ACETATE
000373-02-4
9,756
nickel(2+) diacetate
CC(=O)[O-].CC(=O)[O-].[Ni+2]
InChI=1S/2C2H4O2.Ni/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
AIYYMMQIMJOTBM-UHFFFAOYSA-L
C4H6NiO4
176.78
175.96195
null
80.3
25
0
0
4
0
9
null
16.6 °C
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
0
1
1
0
1-HEPTANESULFONIC ACID, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO-
000375-92-8
67,820
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F
InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)
OYGQVDSRYXATEL-UHFFFAOYSA-N
C7HF15O3S
450.12
449.940688
4.3
62.8
639
0
1
18
6
26
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PENTANEDIOIC ACID, HEXAFLUORO-, DIETHYL ESTER
000424-40-8
9,874
diethyl 2,2,3,3,4,4-hexafluoropentanedioate
CCOC(=O)C(C(C(C(=O)OCC)(F)F)(F)F)(F)F
InChI=1S/C9H10F6O4/c1-3-18-5(16)7(10,11)9(14,15)8(12,13)6(17)19-4-2/h3-4H2,1-2H3
MSDPXVBLFJODJO-UHFFFAOYSA-N
C9H10F6O4
296.16
296.048328
2.6
52.6
323
0
0
10
8
19
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 3-FLUORO-
000461-56-3
10,004
3-fluoropropanoic acid
C(CF)C(=O)O
InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
RPFXMKLCYJSYDE-UHFFFAOYSA-N
C3H5FO2
92.07
92.027358
0.1
37.3
52
0
1
3
2
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Mannitol, 1,6-dibromo-1,6-dideoxy-, D-
000488-41-5
656,655
(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br
InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
VFKZTMPDYBFSTM-KVTDHHQDSA-N
C6H12Br2O4
307.96
307.90818
-0.3
80.9
110
0
4
4
5
12
null
null
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, CHLORO-, BUTYL ESTER
000590-02-3
11,530
butyl 2-chloroacetate
CCCCOC(=O)CCl
InChI=1S/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
YJRGMUWRPCPLNH-UHFFFAOYSA-N
C6H11ClO2
150.6
150.044757
1.8
26.3
83
0
0
2
5
9
null
183 °C
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Carbamic acid, butyl ester
000592-35-8
11,596
butyl carbamate
CCCCOC(=O)N
InChI=1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
SKKTUOZKZKCGTB-UHFFFAOYSA-N
C5H11NO2
117.15
117.078979
0.8
52.3
72
0
1
2
4
8
null
204 °C (WITH DECOMP)
0
0
0
1
0
1
0
1
0
0
1
0
0
0
0
0
0
1
0
0
BUTANOIC ACID, 2,3-DIBROMO-, ETHYL ESTER
000609-11-0
98,157
ethyl 2,3-dibromobutanoate
CCOC(=O)C(C(C)Br)Br
InChI=1S/C6H10Br2O2/c1-3-10-6(9)5(8)4(2)7/h4-5H,3H2,1-2H3
YPZLAXFGOUPECS-UHFFFAOYSA-N
C6H10Br2O2
273.95
273.90271
2.5
26.3
116
0
0
2
4
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BUTANOIC ACID, 2-BROMO-3-METHYL-, ETHYL ESTER
000609-12-1
79,068
ethyl 2-bromo-3-methylbutanoate
CCOC(=O)C(C(C)C)Br
InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3
WNFUWONOILPKNX-UHFFFAOYSA-N
C7H13BrO2
209.08
208.00989
2.6
26.3
112
0
0
2
4
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1,2-ETHANEDIOL, DIFORMATE
000629-15-2
12,376
2-formyloxyethyl formate
C(COC=O)OC=O
InChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2
IKCQWKJZLSDDSS-UHFFFAOYSA-N
C4H6O4
118.09
118.026609
0
52.6
60
0
0
4
5
8
200 °F (NFPA, 2010)
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DIBROMOACETIC ACID
000631-64-1
12,433
2,2-dibromoacetic acid
C(C(=O)O)(Br)Br
InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
SIEILFNCEFEENQ-UHFFFAOYSA-N
C2H2Br2O2
217.84
217.84011
1.5
37.3
60
0
1
2
1
6
235 °F (113 °C) (closed cup)
232-234 °C (decomposition)
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PROPANE, 1,2-DIBROMO-1,1,2,3,3,3-HEXAFLUORO-
000661-95-0
69,579
1,2-dibromo-1,1,2,3,3,3-hexafluoropropane
C(C(F)(F)F)(C(F)(F)Br)(F)Br
InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11
KTULQNFKNLFOHL-UHFFFAOYSA-N
C3Br2F6
309.83
309.82504
4
0
152
0
0
6
1
11
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANOIC ACID, 3-METHYL-2-OXO-
000759-05-7
49
3-methyl-2-oxobutanoic acid
CC(C)C(=O)C(=O)O
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
QHKABHOOEWYVLI-UHFFFAOYSA-N
C5H8O3
116.11
116.047344
0.7
54.4
115
0
1
3
2
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANAMIDE, 3-MERCAPTO-
000763-35-9
69,811
3-sulfanylpropanamide
C(CS)C(=O)N
InChI=1S/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)
JLSJEUQOXVVCPN-UHFFFAOYSA-N
C3H7NOS
105.16
105.024835
-0.6
44.1
54
0
2
2
2
6
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NONANOYL CHLORIDE
000764-85-2
69,819
nonanoyl chloride
CCCCCCCCC(=O)Cl
InChI=1S/C9H17ClO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3
NTQYXUJLILNTFH-UHFFFAOYSA-N
C9H17ClO
176.68
176.096793
4.5
17.1
102
0
0
1
7
11
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
ETHANEDIOIC ACID, LEAD(2+) SALT (1:1)
000814-93-7
61,218
lead(2+);oxalate
C(=O)(C(=O)[O-])[O-].[Pb+2]
InChI=1S/C2H2O4.Pb/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
FCHAMWMIYDDXFS-UHFFFAOYSA-L
C2O4Pb
295
295.95631
null
80.3
60
0
0
4
0
7
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
BUTANEDIOIC ACID, 2,3-DIHYDROXY- [R-(R*,R*)]-, LEAD(2+) SALT (1:1)
000815-84-9
61,219
2,3-dihydroxybutanedioate;lead(2+)
C(C(C(=O)[O-])O)(C(=O)[O-])O.[Pb+2]
InChI=1S/C4H6O6.Pb/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
AYPZCTCULRIASE-UHFFFAOYSA-L
C4H4O6Pb
355
355.97744
null
121
123
0
2
6
1
11
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
2-PROPANONE, 1,3-DIBROMO-
000816-39-7
69,952
1,3-dibromopropan-2-one
C(C(=O)CBr)Br
InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2
LQQKDSXCDXHLLF-UHFFFAOYSA-N
C3H4Br2O
215.87
215.86084
1.5
17.1
46
0
0
1
2
6
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
1,2-PROPANEDIOL, 3-(DODECYLAMINO)-
000821-91-0
102,496
3-(dodecylamino)propane-1,2-diol
CCCCCCCCCCCCNCC(CO)O
InChI=1S/C15H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-15(18)14-17/h15-18H,2-14H2,1H3
VWGWFMQZURGKKK-UHFFFAOYSA-N
C15H33NO2
259.43
259.251129
4.1
52.5
153
0
3
3
14
18
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
2-HYDROXY-1,2,3-PROPANETRICARBOXYLIC ACID, COBALT(2+) SALT (2:3)
000866-81-9
13,343
tris(cobalt(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Co+2].[Co+2].[Co+2]
InChI=1S/2C6H8O7.3Co/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
IEXXNGVQCLMTKU-UHFFFAOYSA-H
C12H10Co3O14
555
554.80664
null
281
211
0
2
14
4
29
null
null
0
0
0
1
0
1
1
1
0
0
1
0
0
1
1
0
0
1
1
0
2-PROPENOIC ACID, 2-METHYL-, LEAD(2+) SALT
001068-61-7
61,255
lead(2+);bis(2-methylprop-2-enoate)
CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Pb+2]
InChI=1S/2C4H6O2.Pb/c2*1-3(2)4(5)6;/h2*1H2,2H3,(H,5,6);/q;;+2/p-2
FEAGCKGOSVNLMF-UHFFFAOYSA-L
C8H10O4Pb
377
378.03456
null
80.3
78
0
0
4
0
13
null
null
0
0
1
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
PROPANENITRILE, 3-(TRICHLOROSILYL)-
001071-22-3
14,061
3-trichlorosilylpropanenitrile
C(C[Si](Cl)(Cl)Cl)C#N
InChI=1S/C3H4Cl3NSi/c4-8(5,6)3-1-2-7/h1,3H2
OLBGECWYBGXCNV-UHFFFAOYSA-N
C3H4Cl3NSi
188.51
186.917859
null
23.8
109
0
0
1
1
8
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SULFURIC ACID, MONONONYL ESTER, SODIUM SALT
001072-15-7
23,677,967
sodium nonyl sulfate
CCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C9H20O4S.Na/c1-2-3-4-5-6-7-8-9-13-14(10,11)12;/h2-9H2,1H3,(H,10,11,12);/q;+1/p-1
FTWCSAMTIKSPAT-UHFFFAOYSA-M
C9H19NaO4S
246.3
246.090175
null
74.8
211
0
0
4
9
15
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANAMIDE, N,N-DIBUTYL-
001187-33-3
70,909
N,N-dibutylpropanamide
CCCCN(CCCC)C(=O)CC
InChI=1S/C11H23NO/c1-4-7-9-12(10-8-5-2)11(13)6-3/h4-10H2,1-3H3
XAROAZKXMDRYAF-UHFFFAOYSA-N
C11H23NO
185.31
185.177964
2.7
20.3
126
0
0
1
7
13
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHONIUM, TRIBUTYL-2-PROPENYL-, CHLORIDE
001530-48-9
73,733
tributyl(prop-2-enyl)phosphanium chloride
CCCC[P+](CCCC)(CCCC)CC=C.[Cl-]
InChI=1S/C15H32P.ClH/c1-5-9-13-16(12-8-4,14-10-6-2)15-11-7-3;/h8H,4-7,9-15H2,1-3H3;1H/q+1;/p-1
KSMYREBPTSSZDR-UHFFFAOYSA-M
C15H32ClP
278.84
278.193016
null
0
141
0
0
1
11
17
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
1
0
0
0
3-BUTEN-1-OL, ACETATE
001576-84-7
74,095
but-3-enyl acetate
CC(=O)OCCC=C
InChI=1S/C6H10O2/c1-3-4-5-8-6(2)7/h3H,1,4-5H2,2H3
IEKXSSZASGLISC-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
1.2
26.3
86
0
0
2
4
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECANOIC ACID, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-EICOSAFLUORO-
001765-48-6
67,550
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoic acid
C(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C11H2F20O2/c12-1(13)3(14,15)5(18,19)7(22,23)9(26,27)11(30,31)10(28,29)8(24,25)6(20,21)4(16,17)2(32)33/h1H,(H,32,33)
MMYNPHSPRPZSSN-UHFFFAOYSA-N
C11H2F20O2
546.1
545.973543
6.7
37.3
751
0
1
22
10
33
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-HEXANOL, 6-(DIMETHYLAMINO)-
001862-07-3
74,623
6-(dimethylamino)hexan-1-ol
CN(C)CCCCCCO
InChI=1S/C8H19NO/c1-9(2)7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
QCXNXRUTKSIZND-UHFFFAOYSA-N
C8H19NO
145.24
145.146664
1
23.5
64
0
1
2
6
10
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
HEXADECANE, 1-ISOCYANATO-
001943-84-6
74,751
1-isocyanatohexadecane
CCCCCCCCCCCCCCCCN=C=O
InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3
GFLXBRUGMACJLQ-UHFFFAOYSA-N
C17H33NO
267.4
267.256215
8.7
29.4
209
0
0
2
15
19
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
PENTANOIC ACID, 5-BROMO-
002067-33-6
16,368
5-bromopentanoic acid
C(CCBr)CC(=O)O
InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
WNXNUPJZWYOKMW-UHFFFAOYSA-N
C5H9BrO2
181.03
179.97859
1.4
37.3
72
0
1
2
4
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-(DIETHYLAMINO)ETHYL ESTER
002426-54-2
17,050
2-(diethylamino)ethyl prop-2-enoate
CCN(CC)CCOC(=O)C=C
InChI=1S/C9H17NO2/c1-4-9(11)12-8-7-10(5-2)6-3/h4H,1,5-8H2,2-3H3
QHVBLSNVXDSMEB-UHFFFAOYSA-N
C9H17NO2
171.24
171.125929
1.2
29.5
141
0
0
3
7
12
195 °F (91 °C) (open cup)
70 °C @ 0.67 kPa (5 mm Hg)
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
1-PENTADECANAMINE
002570-26-5
17,386
pentadecan-1-amine
CCCCCCCCCCCCCCCN
InChI=1S/C15H33N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-16H2,1H3
JPZYXGPCHFZBHO-UHFFFAOYSA-N
C15H33N
227.43
227.2613
6.9
26
112
0
1
1
13
16
null
585.7 °F at 760 mmHg (EPA, 1998)
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
N,N-DIMETHYL-1-DECANAMINE N-OXIDE
002605-79-0
62,452
N,N-dimethyldecan-1-amine oxide
CCCCCCCCCC[N+](C)(C)[O-]
InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
ZRKZFNZPJKEWPC-UHFFFAOYSA-N
C12H27NO
201.35
201.209265
4.2
18.1
123
0
0
1
9
14
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PENTANESULFONIC ACID, 1,1,2,2,3,3,4,4,5,5,5-UNDECAFLUORO-
002706-91-4
75,922
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid
C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F
InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)
ACEKLXZRZOWKRY-UHFFFAOYSA-N
C5HF11O3S
350.11
349.947075
3
62.8
469
0
1
14
4
20
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
CARBONODITHIOIC ACID, O-(2-METHYLBUTYL) ESTER, POTASSIUM SALT
002720-75-4
23,673,636
potassium 2-methylbutoxymethanedithioate
CCC(C)COC(=S)[S-].[K+]
InChI=1S/C6H12OS2.K/c1-3-5(2)4-7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
XAOHJHVNNAXUTN-UHFFFAOYSA-M
C6H11KOS2
202.4
201.988839
null
42.3
97
0
0
3
4
10
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
1
1
0
1-TRIDECANAMINE
002869-34-3
40,761
tridecan-1-amine
CCCCCCCCCCCCCN
InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3
ABVVEAHYODGCLZ-UHFFFAOYSA-N
C13H29N
199.38
199.23
5.8
26
91
0
1
1
11
14
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
SILANEDIOL, ETHENYLMETHYL-, DIACETATE
002944-70-9
76,271
(acetyloxy-ethenyl-methylsilyl) acetate
CC(=O)O[Si](C)(C=C)OC(=O)C
InChI=1S/C7H12O4Si/c1-5-12(4,10-6(2)8)11-7(3)9/h5H,1H2,2-4H3
IDXCKOANSQIPGX-UHFFFAOYSA-N
C7H12O4Si
188.25
188.050485
null
52.6
195
0
0
4
5
12
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-DODECANAMINIUM, N-ETHYL-N,N-DIMETHYL-, ETHYL SULFATE
003006-13-1
62,470
dodecyl-ethyl-dimethylazanium;ethyl sulfate
CCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
InChI=1S/C16H36N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;1-2-6-7(3,4)5/h5-16H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
KQPPJWHBSYEOKV-UHFFFAOYSA-M
C18H41NO4S
367.6
367.27563
null
74.8
255
0
0
4
13
24
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-TRIDECANOL, HYDROGEN SULFATE, SODIUM SALT
003026-63-9
23,668,353
sodium tridecyl sulfate
CCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
HQCFDOOSGDZRII-UHFFFAOYSA-M
C13H27NaO4S
302.41
302.152775
null
74.8
262
0
0
4
13
19
null
null
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
METHANE, SULFONYLBIS[TRICHLORO-
003064-70-8
62,478
trichloro(trichloromethylsulfonyl)methane
C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl
InChI=1S/C2Cl6O2S/c3-1(4,5)11(9,10)2(6,7)8
YBNLWIZAWPBUKQ-UHFFFAOYSA-N
C2Cl6O2S
300.8
299.772066
3.5
42.5
205
0
0
2
0
11
null
null
1
0
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-ETHANEDIAMINE, N-[3-(DIMETHOXYMETHYLSILYL)PROPYL]-
003069-29-2
76,482
N'-[3-[dimethoxy(methyl)silyl]propyl]ethane-1,2-diamine
CO[Si](C)(CCCNCCN)OC
InChI=1S/C8H22N2O2Si/c1-11-13(3,12-2)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3
MQWFLKHKWJMCEN-UHFFFAOYSA-N
C8H22N2O2Si
206.36
206.145055
null
56.5
121
0
2
4
8
13
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
DODECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-
003179-80-4
51,392
N-[3-(dimethylamino)propyl]dodecanamide
CCCCCCCCCCCC(=O)NCCCN(C)C
InChI=1S/C17H36N2O/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2)3/h4-16H2,1-3H3,(H,18,20)
TWMFGCHRALXDAR-UHFFFAOYSA-N
C17H36N2O
284.5
284.282764
5.1
32.3
217
0
1
2
14
20
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
STANNANE, DIBUTOXYDIBUTYL-
003349-36-8
16,683,936
dibutoxy(dibutyl)stannane
CCCCO[Sn](CCCC)(CCCC)OCCCC
InChI=1S/2C4H9O.2C4H9.Sn/c2*1-2-3-4-5;2*1-3-4-2;/h2*2-4H2,1H3;2*1,3-4H2,2H3;/q2*-1;;;+2
RGCPMRIOBZXXBR-UHFFFAOYSA-N
C16H36O2Sn
379.2
380.173733
null
18.5
166
0
0
2
14
19
null
null
0
1
0
1
0
0
1
1
0
0
1
0
0
1
0
0
1
1
1
1
ETHANOL, 2-(2-PROPYNYLOXY)-
003973-18-0
77,596
2-prop-2-ynoxyethanol
C#CCOCCO
InChI=1S/C5H8O2/c1-2-4-7-5-3-6/h1,6H,3-5H2
GHGCQQRMJCSIBQ-UHFFFAOYSA-N
C5H8O2
100.12
100.05243
-0.5
29.5
69
0
1
2
3
7
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
1
0
0
0
0
1
1
2-BUTENEDIOIC ACID (Z)-, MONOETHYL ESTER
003990-03-2
5,354,457
(Z)-4-ethoxy-4-oxobut-2-enoic acid
CCOC(=O)/C=C\C(=O)O
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
XLYMOEINVGRTEX-ARJAWSKDSA-N
C6H8O4
144.12
144.042259
0.2
63.6
159
0
1
4
4
10
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTADECANOIC ACID, 2-SULFO-, 1-METHYL ESTER, SODIUM SALT
004062-78-6
517,098
sodium 1-methoxy-1-oxooctadecane-2-sulfonate
CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChI=1S/C19H38O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23;/h18H,3-17H2,1-2H3,(H,21,22,23);/q;+1/p-1
SYHQWIKCJFYHDC-UHFFFAOYSA-M
C19H37NaO5S
400.6
400.22594
null
91.9
420
0
0
5
18
26
null
null
0
0
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
SILANE, TRICHLORO(1,2-DIBROMOETHYL)-
004170-50-7
107,236
trichloro(1,2-dibromoethyl)silane
C(C([Si](Cl)(Cl)Cl)Br)Br
InChI=1S/C2H3Br2Cl3Si/c3-1-2(4)8(5,6)7/h2H,1H2
LHCWILZPIFWPAZ-UHFFFAOYSA-N
C2H3Br2Cl3Si
321.3
319.74159
null
0
72
0
0
0
1
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECANE, 1-ISOCYANATO-
004202-38-4
77,873
1-isocyanatododecane
CCCCCCCCCCCCN=C=O
InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3
YIDSTEJLDQMWBR-UHFFFAOYSA-N
C13H25NO
211.34
211.193614
6.6
29.4
162
0
0
2
11
15
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
2,4-HEPTADIENAL, (E,E)-
004313-03-5
5,283,321
(2E,4E)-hepta-2,4-dienal
CC/C=C/C=C/C=O
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
SATICYYAWWYRAM-VNKDHWASSA-N
C7H10O
110.15
110.073165
1.6
17.1
101
0
0
1
3
8
null
null
0
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
HEPTANE, 1-ISOTHIOCYANATO-
004426-83-9
78,152
1-isothiocyanatoheptane
CCCCCCCN=C=S
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
LIPUQNPCPLDDBO-UHFFFAOYSA-N
C8H15NS
157.28
157.092521
4.5
44.5
106
0
0
2
6
10
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPANOL, 1-CHLORO-3-(2-PROPENYLOXY)-
004638-03-3
95,402
1-chloro-3-prop-2-enoxypropan-2-ol
C=CCOCC(CCl)O
InChI=1S/C6H11ClO2/c1-2-3-9-5-6(8)4-7/h2,6,8H,1,3-5H2
DLVRPVNJFWEIFV-UHFFFAOYSA-N
C6H11ClO2
150.6
150.044757
0.7
29.5
75
0
1
2
5
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANOL, 3-(DICHLOROMETHYLSILYL)-, ACETATE
005290-24-4
79,171
3-[dichloro(methyl)silyl]propyl acetate
CC(=O)OCCC[Si](C)(Cl)Cl
InChI=1S/C6H12Cl2O2Si/c1-6(9)10-4-3-5-11(2,7)8/h3-5H2,1-2H3
CNWZDXMFPRCFFL-UHFFFAOYSA-N
C6H12Cl2O2Si
215.15
213.998362
null
26.3
139
0
0
2
5
11
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
1
FORMAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-
005922-69-0
80,020
N-[3-(dimethylamino)propyl]formamide
CN(C)CCCNC=O
InChI=1S/C6H14N2O/c1-8(2)5-3-4-7-6-9/h6H,3-5H2,1-2H3,(H,7,9)
WFBDWTZOYPUBQZ-UHFFFAOYSA-N
C6H14N2O
130.19
130.110613
-0.1
32.3
73
0
1
2
4
9
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
DISTANNOXANE, 1,3-BIS(ACETYLOXY)-1,1,3,3-TETRABUTYL-
005967-09-9
16,682,981
[[acetyloxy(dibutyl)stannyl]oxy-dibutylstannyl] acetate
CCCC[Sn](CCCC)(OC(=O)C)O[Sn](CCCC)(CCCC)OC(=O)C
InChI=1S/4C4H9.2C2H4O2.O.2Sn/c4*1-3-4-2;2*1-2(3)4;;;/h4*1,3-4H2,2H3;2*1H3,(H,3,4);;;/q;;;;;;;2*+1/p-2
JLHADLTXDDGZFX-UHFFFAOYSA-L
C20H42O5Sn2
600
600.10703
null
61.8
375
0
0
5
18
27
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 2-HYDROXY-, ZINC SALT (1:1), (S)-
006155-68-6
3,007,856
zinc bis(2-hydroxypropanoate)
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Zn+2]
InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
CANRESZKMUPMAE-UHFFFAOYSA-L
C6H10O6Zn
243.5
241.97688
null
121
53
0
2
6
0
13
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 2-(2-ETHOXYETHOXY)ETHYL ESTER
007328-17-8
81,766
2-(2-ethoxyethoxy)ethyl prop-2-enoate
CCOCCOCCOC(=O)C=C
InChI=1S/C9H16O4/c1-3-9(10)13-8-7-12-6-5-11-4-2/h3H,1,4-8H2,2H3
FTALTLPZDVFJSS-UHFFFAOYSA-N
C9H16O4
188.22
188.104859
0.8
44.8
145
0
0
4
9
13
null
203 °F
0
1
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
1-DECANAMINE, N-DECYL-N-METHYL-
007396-58-9
81,880
N-decyl-N-methyldecan-1-amine
CCCCCCCCCCN(C)CCCCCCCCCC
InChI=1S/C21H45N/c1-4-6-8-10-12-14-16-18-20-22(3)21-19-17-15-13-11-9-7-5-2/h4-21H2,1-3H3
ATBNMWWDBWBAHM-UHFFFAOYSA-N
C21H45N
311.6
311.3552
9.3
3.2
170
0
0
1
18
22
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, [(AMINOIMINOMETHYL)THIO]-
007404-50-4
81,899
2-carbamimidoylsulfanylacetic acid
C(C(=O)O)SC(=N)N
InChI=1S/C3H6N2O2S/c4-3(5)8-1-2(6)7/h1H2,(H3,4,5)(H,6,7)
BWUNQEXPLIAUOU-UHFFFAOYSA-N
C3H6N2O2S
134.16
134.014999
-0.2
112
114
0
3
4
3
8
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STANNANE, TETRAIODO-
007790-47-8
24,631
tetraiodostannane
[Sn](I)(I)(I)I
InChI=1S/4HI.Sn/h4*1H;/q;;;;+4/p-4
QPBYLOWPSRZOFX-UHFFFAOYSA-J
I4Sn
626.33
627.5201
null
0
19
0
0
0
0
5
null
null
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
0
1
1
0
0
MANGANESE HYPOPHOSPHITE
010043-84-2
61,459
null
[O-]P=O.[O-]P=O.[Mn+2]
InChI=1S/Mn.2HO2P/c;2*1-3-2/h;2*(H,1,2)/q+2;;/p-2
FLFJVPPJGJSHMF-UHFFFAOYSA-L
MnO4P2
180.883
180.865226
null
80.3
7
0
0
4
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0