Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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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
BUTANAMIDE, 4-HYDROXY-
000927-60-6
13,562
4-hydroxybutanamide
C(CC(=O)N)CO
InChI=1S/C4H9NO2/c5-4(7)2-1-3-6/h6H,1-3H2,(H2,5,7)
LOESDOAIWSCMKM-UHFFFAOYSA-N
C4H9NO2
103.12
103.063329
-1.3
63.3
62
0
2
2
3
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPEN-1-AMINIUM, N,N,N-TRIMETHYL-, CHLORIDE
001516-27-4
15,198
trimethyl(prop-2-enyl)azanium chloride
C[N+](C)(C)CC=C.[Cl-]
InChI=1S/C6H14N.ClH/c1-5-6-7(2,3)4;/h5H,1,6H2,2-4H3;1H/q+1;/p-1
TZYULTYGSBAILI-UHFFFAOYSA-M
C6H14ClN
135.63
135.081477
null
0
59
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
BORON, TRICHLORO(N,N-DIMETHYLMETHANAMINE)-, (T-4)-
001516-55-8
21,598,419
trichloro-(trimethylazaniumyl)boranuide
[B-]([N+](C)(C)C)(Cl)(Cl)Cl
InChI=1S/C3H9BCl3N/c1-8(2,3)4(5,6)7/h1-3H3
RIXNIMBZVVYKLE-UHFFFAOYSA-N
C3H9BCl3N
176.3
174.989363
null
0
81
0
0
1
0
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,5-HEPTADIEN-2-ONE, 6-METHYL-
001604-28-0
5,370,101
(3E)-6-methylhepta-3,5-dien-2-one
CC(=C/C=C/C(=O)C)C
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+
KSKXSFZGARKWOW-GQCTYLIASA-N
C8H12O
124.18
124.088815
2
17.1
148
0
0
1
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
ACETIC ACID, CHLORODIFLUORO-, SODIUM SALT
001895-39-2
2,734,985
sodium 2-chloro-2,2-difluoroacetate
C(=O)(C(F)(F)Cl)[O-].[Na+]
InChI=1S/C2HClF2O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
MRTAVLDNYYEJHK-UHFFFAOYSA-M
C2ClF2NaO2
152.46
151.945258
null
40.1
96
0
0
4
1
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHANESULFONOTHIOIC ACID, SODIUM SALT
001950-85-2
23,688,755
sodium methyl-oxido-oxo-sulfanylidene-lambda6-sulfane
CS(=O)(=S)[O-].[Na+]
InChI=1S/CH4O2S2.Na/c1-5(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
JFTZUZWJGUCSTE-UHFFFAOYSA-M
CH3NaO2S2
134.16
133.947216
null
80.6
113
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
Sulfoximine, S-(3-amino-3-carboxypropyl)-S-methyl-, DL-
001982-67-8
16,118
2-amino-4-(methylsulfonimidoyl)butanoic acid
CS(=N)(=O)CCC(C(=O)O)N
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)
SXTAYKAGBXMACB-UHFFFAOYSA-N
C5H12N2O3S
180.23
180.056863
-1.8
113
244
0
3
5
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,4-PENTANEDIONE, DIOXIME
002157-56-4
94,762
N-(4-hydroxyiminopentan-2-ylidene)hydroxylamine
CC(=NO)CC(=NO)C
InChI=1S/C5H10N2O2/c1-4(6-8)3-5(2)7-9/h8-9H,3H2,1-2H3
WBRYLZHYOFBTPD-UHFFFAOYSA-N
C5H10N2O2
130.15
130.074228
0.3
65.2
124
0
2
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
ETHANAMINIUM, N,N,N-TRIMETHYL-2-(1-OXOBUTOXY)-, IODIDE
002494-56-6
17,232
2-butanoyloxyethyl(trimethyl)azanium iodide
CCCC(=O)OCC[N+](C)(C)C.[I-]
InChI=1S/C9H20NO2.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1
GALNBQVDMJRFGJ-UHFFFAOYSA-M
C9H20INO2
301.17
301.05388
null
26.3
138
0
0
3
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANOIC ACID, 4-(DIMETHYLAMINO)-4-OXO-
002564-95-6
75,717
4-(dimethylamino)-4-oxobutanoic acid
CN(C)C(=O)CCC(=O)O
InChI=1S/C6H11NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H2,1-2H3,(H,9,10)
WAIGPJMZARQZDX-UHFFFAOYSA-N
C6H11NO3
145.16
145.073893
-0.8
57.6
142
0
1
3
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STANNANE, CHLOROTRIOCTYL-
002587-76-0
75,757
chloro(trioctyl)stannane
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)Cl
InChI=1S/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1
MCNGJXAXOJDJKO-UHFFFAOYSA-M
C24H51ClSn
493.8
494.270132
null
0
226
0
0
0
21
26
null
null
0
0
0
0
0
0
1
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]-, N
002764-13-8
62,463
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium nitrate
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.[N+](=O)([O-])[O-]
InChI=1S/C25H52N2O2.NO3/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;2-1(3)4/h28H,4-24H2,1-3H3;/q;-1/p+1
HNWNELAGDBSCDG-UHFFFAOYSA-O
C25H53N3O5
475.7
475.398522
null
112
377
0
2
5
22
33
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
DODECANAMIDE, N,N-DIMETHYL-
003007-53-2
18,159
N,N-dimethyldodecanamide
CCCCCCCCCCCC(=O)N(C)C
InChI=1S/C14H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(16)15(2)3/h4-13H2,1-3H3
BDYUSDIJIDGWCY-UHFFFAOYSA-N
C14H29NO
227.39
227.224915
4.1
20.3
166
0
0
1
10
16
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2,4-DECADIENOIC ACID, ETHYL ESTER, (E,Z)-
003025-30-7
5,281,162
ethyl (2E,4Z)-deca-2,4-dienoate
CCCCC/C=C\C=C\C(=O)OCC
InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+
OPCRGEVPIBLWAY-QNRZBPGKSA-N
C12H20O2
196.29
196.14633
4
26.3
192
0
0
2
8
14
null
70.00 to 72.00 °C. @ 0.05 mm Hg
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
Butyric acid, 4-acetamido-
003025-96-5
18,189
4-acetamidobutanoic acid
CC(=O)NCCCC(=O)O
InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
UZTFMUBKZQVKLK-UHFFFAOYSA-N
C6H11NO3
145.16
145.073893
-0.6
66.4
133
0
2
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
PROPANE, 1,1,1,2,2,3,3-HEPTAFLUORO-3-(1,2,2,2-TETRAFLUOROETHOXY)-
003330-15-2
94,258
1,1,1,2,2,3,3-heptafluoro-3-(1,2,2,2-tetrafluoroethoxy)propane
C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI=1S/C5HF11O/c6-1(2(7,8)9)17-5(15,16)3(10,11)4(12,13)14/h1H
CUTPKDUMZWIJKT-UHFFFAOYSA-N
C5HF11O
286.04
285.985174
4.3
9.2
262
0
0
12
3
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXANE, 1,1,1,2,3,3,4,4,5,5,6,6-DODECAFLUORO-6-IODO-2-(TRIFLUOROMETHYL)-
003486-08-6
77,036
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-6-iodo-2-(trifluoromethyl)hexane
C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
InChI=1S/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23
OUFXTVSYOAPUKM-UHFFFAOYSA-N
C7F15I
495.95
495.88052
6.1
0
428
0
0
15
4
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ACETIC ACID, SCANDIUM(3+) SALT
003804-23-7
160,721
scandium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Sc+3]
InChI=1S/3C2H4O2.Sc/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
DBTMQFKUVICLQN-UHFFFAOYSA-K
C6H9O6Sc
222.09
221.99582
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEXADECANE, 1-CHLORO-
004860-03-1
20,993
1-chlorohexadecane
CCCCCCCCCCCCCCCCCl
InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
CLWAXFZCVYJLLM-UHFFFAOYSA-N
C16H33Cl
260.9
260.227079
9
0
123
0
0
0
14
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N,N-TRIMETHYL-2-[(2-METHYL-1-OXO-2-PROPENYL)OXY]ETHANAMINIUM CHLORIDE
005039-78-1
78,738
trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CC(=C)C(=O)OCC[N+](C)(C)C.[Cl-]
InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2,2-5H3;1H/q+1;/p-1
RRHXZLALVWBDKH-UHFFFAOYSA-M
C9H18ClNO2
207.7
207.102607
null
26.3
179
0
0
3
5
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
OCTANOIC ACID, 2-BROMO-, METHYL ESTER
005445-22-7
95,579
methyl 2-bromooctanoate
CCCCCCC(C(=O)OC)Br
InChI=1S/C9H17BrO2/c1-3-4-5-6-7-8(10)9(11)12-2/h8H,3-7H2,1-2H3
RCMQQTUVWBXJQS-UHFFFAOYSA-N
C9H17BrO2
237.13
236.04119
3.8
26.3
126
0
0
2
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
D-GLUCARIC ACID, CALCIUM SALT (1:1)
005793-88-4
154,911
calcium (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
[C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O.[Ca+2]
InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2/t1-,2-,3-,4+;/m0./s1
UGZVNIRNPPEDHM-SBBOJQDXSA-L
C6H8CaO8
248.2
247.984508
null
161
191
0
4
8
3
15
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-(2-HYDROXYETHYL)-N,N-DIMETHYL-, BROMIDE
007009-61-2
81,486
dodecyl-(2-hydroxyethyl)-dimethylazanium bromide
CCCCCCCCCCCC[N+](C)(C)CCO.[Br-]
InChI=1S/C16H36NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16-18;/h18H,4-16H2,1-3H3;1H/q+1;/p-1
QBQLPWLODYZCLE-UHFFFAOYSA-M
C16H36BrNO
338.37
337.19803
null
20.2
168
0
1
2
13
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-DECENOIC ACID, ETHYL ESTER, (E)-
007367-88-6
5,463,904
ethyl (E)-dec-2-enoate
CCCCCCC/C=C/C(=O)OCC
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+
GNJARWZWODMTDR-ZHACJKMWSA-N
C12H22O2
198.3
198.16198
4.4
26.3
162
0
0
2
9
14
null
133.00 to 135.00 °C. @ 20.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-OCTEN-1-OL, 3,7-DIMETHYL-, (S)-
007540-51-4
7,793
(3S)-3,7-dimethyloct-6-en-1-ol
C[C@@H](CCC=C(C)C)CCO
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
QMVPMAAFGQKVCJ-JTQLQIEISA-N
C10H20O
156.26
156.151415
3.2
20.2
112
0
1
1
5
11
null
225.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
BUTANE, 1-CHLORO-4-IODO-
010297-05-9
82,527
1-chloro-4-iodobutane
C(CCI)CCl
InChI=1S/C4H8ClI/c5-3-1-2-4-6/h1-4H2
JXOSPTBRSOYXGC-UHFFFAOYSA-N
C4H8ClI
218.46
217.93593
2.8
0
23
0
0
0
3
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,7-DIMETHYL-1,6-NONADIEN-3-OL
010339-55-6
6,433,547
(6E)-3,7-dimethylnona-1,6-dien-3-ol
CC/C(=C/CCC(C)(C=C)O)/C
InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+
KRLBLPBPZSSIGH-CSKARUKUSA-N
C11H20O
168.28
168.151415
3.2
20.2
170
0
1
1
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
DODECABORATE(2-), DODECAHYDRO-, DICESIUM
012008-75-2
71,306,871
null
[B-][B][B][B][B][B][B][B][B][B][B][B-].[Cs+].[Cs+]
InChI=1S/B12.2Cs/c1-3-5-7-9-11-12-10-8-6-4-2;;/q-2;2*+1
HYQSHKNTKRZDOM-UHFFFAOYSA-N
B12Cs2
395.6
395.929829
null
0
64
0
0
2
9
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STANNATE (SNO32-), DIPOTASSIUM
012142-33-5
61,554
dipotassium;dioxido(oxo)tin
[O-][Sn](=O)[O-].[K+].[K+]
InChI=1S/2K.3O.Sn/q2*+1;;2*-1;
IOUCSUBTZWXKTA-UHFFFAOYSA-N
K2O3Sn
244.9
245.814359
null
63.2
18
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
PLATINATE (PT(OH)62-), DIPOTASSIUM, (OC-6-11)-
012285-90-4
166,682
dipotassium;platinum(4+);hexahydroxide
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[K+].[K+].[Pt+4]
InChI=1S/2K.6H2O.Pt/h;;6*1H2;/q2*+1;;;;;;;+4/p-6
ALHHYLLHZKAXCW-UHFFFAOYSA-H
H6K2O6Pt
375.32
374.908645
null
6
0
0
6
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
BUTANOIC ACID, 4-MERCAPTO-
013095-73-3
25,700
4-sulfanylbutanoic acid
C(CC(=O)O)CS
InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)
DTRIDVOOPAQEEL-UHFFFAOYSA-N
C4H8O2S
120.17
120.024501
0.3
38.3
62
0
2
3
3
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,6-DIMETHYL-2-HEPTANOL
013254-34-7
83,268
2,6-dimethylheptan-2-ol
CC(C)CCCC(C)(C)O
InChI=1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3
HGDVHRITTGWMJK-UHFFFAOYSA-N
C9H20O
144.25
144.151415
2.7
20.2
84
0
1
1
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SULFURIC ACID, SCANDIUM(3+) SALT (3:2)
013465-61-7
166,819
bis(scandium(3+));trisulfate
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Sc+3].[Sc+3]
InChI=1S/3H2O4S.2Sc/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6
QHYMYKHVGWATOS-UHFFFAOYSA-H
O12S3Sc2
378.1
377.767
null
266
62
0
0
12
0
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECANOIC ACID, 3-METHYL-
013490-36-3
114,534
3-methyldodecanoic acid
CCCCCCCCCC(C)CC(=O)O
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-12(2)11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
KZNOWILOENIYSH-UHFFFAOYSA-N
C13H26O2
214.34
214.19328
5.4
37.3
155
0
1
2
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ERBIUM BROMIDE (ERBR3)
013536-73-7
83,562
tribromoerbium
Br[Er](Br)Br
InChI=1S/3BrH.Er/h3*1H;/q;;;+3/p-3
GZTUDAKVGXUNIM-UHFFFAOYSA-K
Br3Er
406.97
404.68326
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYCINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-N-METHYL-
013734-36-6
83,692
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CC(C)(C)OC(=O)N(C)CC(=O)O
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9(4)5-6(10)11/h5H2,1-4H3,(H,10,11)
YRXIMPFOTQVOHG-UHFFFAOYSA-N
C8H15NO4
189.21
189.100108
0.7
66.8
207
0
1
4
4
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERBIUM IODIDE (TBI3)
013813-40-6
83,747
triiodoterbium
I[Tb](I)I
InChI=1S/3HI.Tb/h3*1H;/q;;;+3/p-3
OJXRJPFRTRETRN-UHFFFAOYSA-K
I3Tb
539.6388
539.6388
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
1
0
1
YTTERBIUM IODIDE (YBI3)
013813-44-0
83,751
triiodoytterbium
I[Yb](I)I
InChI=1S/3HI.Yb/h3*1H;/q;;;+3/p-3
LSSJSIMBIIVSTN-UHFFFAOYSA-K
I3Yb
553.76
554.6523
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIPHOSPHORIC ACID, ALUMINUM SALT (1:1)
013939-25-8
9,925,747
aluminum [[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
OP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-].[Al+3]
InChI=1S/Al.H5O10P3/c;1-11(2,3)9-13(7,8)10-12(4,5)6/h;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q+3;/p-3
QPLNUHHRGZVCLQ-UHFFFAOYSA-K
AlH2O10P3
281.91
281.867621
null
179
259
0
2
10
4
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
COPPER VANADIUM OXIDE (CUV2O6)
014958-34-0
167,214
dicopper;heptakis(oxygen(2-));bis(vanadium)
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[V].[V].[Cu+2].[Cu+2]
InChI=1S/2Cu.7O.2V/q2*+2;7*-2;;
ZHPNLLIZZFQGFS-UHFFFAOYSA-N
Cu2O7V2-10
340.97
339.711512
null
7
0
-10
0
7
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
GADOLINIUM HYDROXIDE (GD(OH)3)
016469-18-4
85,434
gadolinium(3+) trihydroxide
[OH-].[OH-].[OH-].[Gd+3]
InChI=1S/Gd.3H2O/h;3*1H2/q+3;;;/p-3
ILCLBMDYDXDUJO-UHFFFAOYSA-K
GdH3O3
208.27
208.93233
null
3
0
0
3
3
0
4
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-, DOCOSYL ESTER
016669-27-5
3,034,258
docosyl 2-methylprop-2-enoate
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C26H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-26(27)25(2)3/h2,4-24H2,1,3H3
OCDWICPYKQMQSQ-UHFFFAOYSA-N
C26H50O2
394.7
394.381081
12.6
26.3
348
0
0
2
23
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
STANNATE(2-), HEXACHLORO-, DIAMMONIUM, (OC-6-11)-
016960-53-5
167,595
diazanium;tin(4+);hexachloride
[NH4+].[NH4+].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Sn+4]
InChI=1S/6ClH.2H3N.Sn/h6*1H;2*1H3;/q;;;;;;;;+4/p-4
UDMAVAHFQCVSSE-UHFFFAOYSA-J
Cl6H8N2Sn
367.5
367.78112
null
2
0
0
2
6
0
9
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-PROPENOIC ACID, 3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL ESTER
017527-29-6
87,149
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl prop-2-enoate
C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C11H7F13O2/c1-2-5(25)26-4-3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2H,1,3-4H2
VPKQPPJQTZJZDB-UHFFFAOYSA-N
C11H7F13O2
418.15
418.023846
5.5
26.3
535
0
0
15
9
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
1
SILANE, DIMETHOXYBIS(2-METHYLPROPYL)-
017980-32-4
3,084,284
dimethoxy-bis(2-methylpropyl)silane
CC(C)C[Si](CC(C)C)(OC)OC
InChI=1S/C10H24O2Si/c1-9(2)7-13(11-5,12-6)8-10(3)4/h9-10H,7-8H2,1-6H3
NHYFIJRXGOQNFS-UHFFFAOYSA-N
C10H24O2Si
204.38
204.154557
null
18.5
119
0
0
2
6
13
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, SODIUM SALT
018016-19-8
6,076,814
sodium (E)-4-hydroxy-4-oxobut-2-enoate
C(=C/C(=O)[O-])\C(=O)O.[Na+]
InChI=1S/C4H4O4.Na/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+1/p-1/b2-1+;
VRVKOZSIJXBAJG-TYYBGVCCSA-M
C4H3NaO4
138.05
137.992903
null
77.4
140
0
1
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
PHOSPHORIC ACID, STRONTIUM SALT (2:1)
018266-28-9
13,848,442
strontium bis(dihydrogen phosphate)
OP(=O)(O)[O-].OP(=O)(O)[O-].[Sr+2]
InChI=1S/2H3O4P.Sr/c2*1-5(2,3)4;/h2*(H3,1,2,3,4);/q;;+2/p-2
AOKGFBICYSLGKE-UHFFFAOYSA-L
H4O8P2Sr
281.59
281.843753
null
161
49
0
4
8
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,6-DIMETHYL-7-OCTEN-2-OL
018479-58-8
29,096
2,6-dimethyloct-7-en-2-ol
CC(CCCC(C)(C)O)C=C
InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3
XSNQECSCDATQEL-UHFFFAOYSA-N
C10H20O
156.26
156.151415
2.9
20.2
116
0
1
1
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ALUMINUM, TRIS(2-HYDROXYPROPANOATO-O1,O2)-
018917-91-4
16,683,018
bis(2-hydroxypropanoyloxy)alumanyl 2-hydroxypropanoate
CC(C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O)O
InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3
VXYADVIJALMOEQ-UHFFFAOYSA-K
C9H15AlO9
294.19
294.053146
null
140
292
0
3
9
9
19
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-2-[[(1-OXO-2-PROPENYL)OXY]METHYL]-1,3-PROPANEDIYL E
019778-85-9
88,240
[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI=1S/C14H18O6/c1-5-11(15)18-8-14(4,9-19-12(16)6-2)10-20-13(17)7-3/h5-7H,1-3,8-10H2,4H3
HSZUHSXXAOWGQY-UHFFFAOYSA-N
C14H18O6
282.29
282.110338
2.3
78.9
350
0
0
6
12
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
4-DECENAL, (Z)-
021662-09-9
5,362,620
(Z)-dec-4-enal
CCCCC/C=C\CCC=O
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-
CWRKZMLUDFBPAO-SREVYHEPSA-N
C10H18O
154.25
154.135765
3.1
17.1
105
0
0
1
7
11
null
78.00 to 80.00 °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
2,6-DODECADIENAL, (E,Z)-
021662-13-5
6,430,759
(2E,6Z)-dodeca-2,6-dienal
CCCCC/C=C\CC/C=C/C=O
InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,10-12H,2-5,8-9H2,1H3/b7-6-,11-10+
VPEGROOEBNSCCL-JFEAUALZSA-N
C12H20O
180.29
180.151415
3.8
17.1
157
0
0
1
8
13
null
130.00 to 131.00 °C. @ 5.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERT-DODECANETHIOL, GOLD(1+) SALT
026403-08-7
161,523
gold(1+);2-methylundecane-2-thiolate
CCCCCCCCCC(C)(C)[S-].[Au+]
InChI=1S/C12H26S.Au/c1-4-5-6-7-8-9-10-11-12(2,3)13;/h13H,4-11H2,1-3H3;/q;+1/p-1
SRYWEUNJHMZFDN-UHFFFAOYSA-M
C12H25AuS
398.36
398.134267
null
1
108
0
0
1
8
14
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-ETHOXY-3-IMINO-, ETHYL ESTER
027317-59-5
75,346
ethyl 3-ethoxy-3-iminopropanoate
CCOC(=N)CC(=O)OCC
InChI=1S/C7H13NO3/c1-3-10-6(8)5-7(9)11-4-2/h8H,3-5H2,1-2H3
ZAKAONRTRWRIJT-UHFFFAOYSA-N
C7H13NO3
159.18
159.089543
1
59.4
145
0
1
4
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANOIC ACID, 2-METHYL-, 3-METHYLBUTYL ESTER
027625-35-0
520,326
3-methylbutyl 2-methylbutanoate
CCC(C)C(=O)OCCC(C)C
InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
VGIRHYHLQKDEPP-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.2
26.3
130
0
0
2
6
12
null
185.00 to 186.00 °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
1-HEXANAMINIUM, N,N,N-TRIHEXYL-, SULFATE (1:1)
032503-34-7
11,015,848
hydrogen sulfate;tetrahexylazanium
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.OS(=O)(=O)[O-]
InChI=1S/C24H52N.H2O4S/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;1-5(2,3)4/h5-24H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
RULHPTADXJPDSN-UHFFFAOYSA-M
C24H53NO4S
451.7
451.36953
null
85.8
271
0
1
4
20
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-TETRADECEN-1-OL, (Z)-
035153-15-2
5,364,712
(Z)-tetradec-9-en-1-ol
CCCC/C=C\CCCCCCCCO
InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-
GSAAJQNJNPBBSX-WAYWQWQTSA-N
C14H28O
212.37
212.214016
5.3
20.2
129
0
1
1
11
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-, 2-[2-(2-ETHOXYETHOXY)ETHOXY]ETHYL ESTER
039670-09-2
162,388
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CCOCCOCCOCCOC(=O)C(=C)C
InChI=1S/C12H22O5/c1-4-14-5-6-15-7-8-16-9-10-17-12(13)11(2)3/h2,4-10H2,1,3H3
RBFPEAGEJJSYCX-UHFFFAOYSA-N
C12H22O5
246.3
246.146724
1.1
54
215
0
0
5
12
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHOPRENE
040596-69-8
5,366,546
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
NFGXHKASABOEEW-LDRANXPESA-N
C19H34O3
310.5
310.250795
5.5
35.5
378
0
0
3
11
22
Flash point is 187 °C (Open cup)
256 °C
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-DODECYL-.OMEGA.-HYDROXY-, PHOSPHATE, SODIUM
042612-52-2
86,278,244
sodium 2-dodecoxyethyl hydrogen phosphate
CCCCCCCCCCCCOCCOP(=O)(O)[O-].[Na+]
InChI=1S/C14H31O5P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19-20(15,16)17;/h2-14H2,1H3,(H2,15,16,17);/q;+1/p-1
FNAQHDAADHAGHX-UHFFFAOYSA-M
C14H30NaO5P
332.35
332.172855
null
78.8
254
0
1
5
15
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OCTADECANOIC ACID, 9(OR 10)-(SULFOOXY)-, 1-BUTYL ESTER, SODIUM SALT
042808-36-6
122,236,838
disodium;butyl (Z)-octadec-9-enoate;sulfate
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.[O-]S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C22H42O2.2Na.H2O4S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;;;1-5(2,3)4/h12-13H,3-11,14-21H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/b13-12-;;;
CAQMWFJWGWYQCY-XJYPRCJUSA-L
C22H42Na2O6S
480.6
480.249749
null
115
346
0
0
6
19
31
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-, EICOSYL ESTER
045294-18-6
155,040
icosyl 2-methylprop-2-enoate
CCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(25)23(2)3/h2,4-22H2,1,3H3
CFBXDFZIDLWOSO-UHFFFAOYSA-N
C24H46O2
366.6
366.349781
11.5
26.3
322
0
0
2
21
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-DECANOL, 10-CHLORO-
051309-10-5
123,526
10-chlorodecan-1-ol
C(CCCCCCl)CCCCO
InChI=1S/C10H21ClO/c11-9-7-5-3-1-2-4-6-8-10-12/h12H,1-10H2
OTUSESJECXGMIV-UHFFFAOYSA-N
C10H21ClO
192.72
192.128093
3.8
20.2
76
0
1
1
9
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHORIC ACID, 2-ETHYLHEXYL ESTER, ZINC SALT
052108-54-0
18,328,574
zinc 2-ethylhexyl phosphate
CCCCC(CC)COP(=O)([O-])[O-].[Zn+2]
InChI=1S/C8H19O4P.Zn/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H2,9,10,11);/q;+2/p-2
JQBWIGPYQPOAJZ-UHFFFAOYSA-L
C8H17O4PZn
273.6
272.015588
null
72.4
154
0
0
4
6
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANE, 2-[2-(2-METHOXYETHOXY)ETHOXY]-2-METHYL-
052788-79-1
104,324
2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropane
CC(C)(C)OCCOCCOC
InChI=1S/C9H20O3/c1-9(2,3)12-8-7-11-6-5-10-4/h5-8H2,1-4H3
IVBLRSMVJDVLCP-UHFFFAOYSA-N
C9H20O3
176.25
176.141245
0.6
27.7
96
0
0
3
7
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, IRON(3+) SALT
055488-18-1
171,450
iron(3+);tris(prop-2-enoate)
C=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Fe+3]
InChI=1S/3C3H4O2.Fe/c3*1-2-3(4)5;/h3*2H,1H2,(H,4,5);/q;;;+3/p-3
WNWBIDPJHFYYLM-UHFFFAOYSA-K
C9H9FeO6
269.01
268.974849
null
120
50
0
0
6
0
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
3,6-OCTADIENAL, 3,7-DIMETHYL-
055722-59-3
108,355
3,7-dimethylocta-3,6-dienal
CC(=CCC=C(C)CC=O)C
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3
OJLMARCQPSGYNE-UHFFFAOYSA-N
C10H16O
152.23
152.120115
2.9
17.1
171
0
0
1
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
PROPANOIC ACID, 2-HYDROXY-, COMPD. WITH N-[3-(DIMETHYLAMINO)PROPYL]OCTADECANAM
055819-53-9
62,108
N-[3-(dimethylamino)propyl]octadecanamide;2-hydroxypropanoic acid
CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O
InChI=1S/C23H48N2O.C3H6O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3;1-2(4)3(5)6/h4-22H2,1-3H3,(H,24,26);2,4H,1H3,(H,5,6)
NTLIJZACUWTZFB-UHFFFAOYSA-N
C26H54N2O4
458.7
458.408358
null
89.9
351
0
3
5
21
32
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
9-HEXADECENAL, (Z)-
056219-04-6
5,364,643
(Z)-hexadec-9-enal
CCCCCC/C=C\CCCCCCCC=O
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7-
QFPVVMKZTVQDTL-FPLPWBNLSA-N
C16H30O
238.41
238.229666
6.1
17.1
172
0
0
1
13
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-HEXADECEN-1-OL, (Z)-
056683-54-6
5,283,305
(Z)-hexadec-11-en-1-ol
CCCC/C=C\CCCCCCCCCCO
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5-
RHVMNRHQWXIJIS-WAYWQWQTSA-N
C16H32O
240.42
240.245316
6.4
20.2
152
0
1
1
13
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHANEDIAMINE, DIHYDROCHLORIDE
057166-92-4
171,572
methanediamine;dihydrochloride
C(N)N.Cl.Cl
InChI=1S/CH6N2.2ClH/c2-1-3;;/h1-3H2;2*1H
QCYJCJJCNRIMNG-UHFFFAOYSA-N
CH8Cl2N2
118.99
118.006454
null
52
2
0
4
2
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANESULFONIC ACID, 2-HYDROXY-, MONOAMMONIUM SALT
057267-78-4
93,602
azanium 2-hydroxyethanesulfonate
C(CS(=O)(=O)[O-])O.[NH4+]
InChI=1S/C2H6O4S.H3N/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H3
LLOHIFXFHGMBNO-UHFFFAOYSA-N
C2H9NO4S
143.16
143.025229
null
86.8
104
0
2
4
1
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
FORMIC ACID, COMPD. WITH N,N-DIMETHYLMETHANAMINE (1:1)
058828-90-3
289,818
N,N-dimethylmethanamine;formic acid
CN(C)C.C(=O)O
InChI=1S/C3H9N.CH2O2/c1-4(2)3;2-1-3/h1-3H3;1H,(H,2,3)
UPVCRZBVVOXMDA-UHFFFAOYSA-N
C4H11NO2
105.14
105.078979
null
40.5
18
0
1
3
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
RUTHENIUM CHLORIDE (RUCL6), (OC-6-11)-
059201-33-1
100,982
hexachlororuthenium
Cl[Ru](Cl)(Cl)(Cl)(Cl)Cl
InChI=1S/6ClH.Ru/h6*1H;/q;;;;;;+6/p-6
WCKWXPBDKSOVOK-UHFFFAOYSA-H
Cl6Ru
313.8
313.714506
null
0
62
0
0
0
0
7
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TITANIUM, (ISOOCTADECANOATO-O)BIS(2-METHYL-2-PROPENOATO-O)(2-PROPANOLATO)-
061548-33-2
101,593,280
16-methylheptadecanoate;bis(2-methylprop-2-enoate);propan-2-olate;titanium(4+)
CC(C)CCCCCCCCCCCCCCC(=O)[O-].CC(C)[O-].CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Ti+4]
InChI=1S/C18H36O2.2C4H6O2.C3H7O.Ti/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*1-3(2)4(5)6;1-3(2)4;/h17H,3-16H2,1-2H3,(H,19,20);2*1H2,2H3,(H,5,6);3H,1-2H3;/q;;;-1;+4/p-3
KHUYJBKHCGQOAA-UHFFFAOYSA-K
C29H52O7Ti
560.6
560.319245
null
143
295
0
0
7
14
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-, METHYL SULFATE (SALT)
065151-62-4
103,280
2-hydroxyethyl(trimethyl)azanium;methyl sulfate
C[N+](C)(C)CCO.COS(=O)(=O)[O-]
InChI=1S/C5H14NO.CH4O4S/c1-6(2,3)4-5-7;1-5-6(2,3)4/h7H,4-5H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
XYJMOGRCMXCNLD-UHFFFAOYSA-M
C6H17NO5S
215.27
215.082744
null
95
137
0
1
5
2
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
4-DECENAL, (E)-
065405-70-1
5,702,654
(E)-dec-4-enal
CCCCC/C=C/CCC=O
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6+
CWRKZMLUDFBPAO-VOTSOKGWSA-N
C10H18O
154.25
154.135765
3.1
17.1
105
0
0
1
7
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANEDIOIC ACID, SULFO-, 4-[2-[(12-HYDROXY-1-OXO-9-OCTADECENYL)AMINO]ETHYL] E
067893-42-9
93,371
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfonatobutanoate
CCCCCCC(CC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
REIVZOOGBSSPEG-UHFFFAOYSA-L
C24H41NNa2O9S
565.6
565.229742
null
181
713
0
2
9
21
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPANESULFONIC ACID, 3-[BIS(2-HYDROXYETHYL)AMINO]-2-HYDROXY-
068399-80-4
100,210
3-[bis(2-hydroxyethyl)amino]-2-hydroxypropane-1-sulfonic acid
C(CO)N(CCO)CC(CS(=O)(=O)O)O
InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
XCBLFURAFHFFJF-UHFFFAOYSA-N
C7H17NO6S
243.28
243.077658
-5.1
127
243
0
4
7
8
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,5-UNDECADIEN-2-ONE
068973-20-6
6,427,130
(3E,5E)-undeca-3,5-dien-2-one
CCCCC/C=C/C=C/C(=O)C
InChI=1S/C11H18O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-10H,3-6H2,1-2H3/b8-7+,10-9+
RCFOEQFXUGQOMT-XBLVEGMJSA-N
C11H18O
166.26
166.135765
3.5
17.1
166
0
0
1
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
OCTANAL, 2,5,7,7-TETRAMETHYL-
114119-97-0
19,981,043
2,5,7,7-tetramethyloctanal
CC(CCC(C)C=O)CC(C)(C)C
InChI=1S/C12H24O/c1-10(8-12(3,4)5)6-7-11(2)9-13/h9-11H,6-8H2,1-5H3
HZAYXCABCQOHLC-UHFFFAOYSA-N
C12H24O
184.32
184.182715
4.2
17.1
144
0
0
1
6
13
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
OCTADECYLDIISOBUTYL(DIMETHYLAMINO)SILANE
151613-23-9
3,560,805
N-[bis(2-methylpropyl)-octadecylsilyl]-N-methylmethanamine
CCCCCCCCCCCCCCCCCC[Si](CC(C)C)(CC(C)C)N(C)C
InChI=1S/C28H61NSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(29(6)7,25-27(2)3)26-28(4)5/h27-28H,8-26H2,1-7H3
LOEXGKXQUATTFB-UHFFFAOYSA-N
C28H61NSi
439.9
439.457328
null
3.2
341
0
0
1
22
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHANOLAMINE HYDROCHLORIDE
014426-21-2
518,946
2-(2-hydroxyethylamino)ethanol;hydrochloride
C(CO)NCCO.Cl
InChI=1S/C4H11NO2.ClH/c6-3-1-5-2-4-7;/h5-7H,1-4H2;1H
VJLOFJZWUDZJBX-UHFFFAOYSA-N
C4H12ClNO2
141.6
141.055656
null
52.5
28
0
4
3
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIS(HYDROXYMETHYL) METHANE
004704-94-3
78,432
2-(hydroxymethyl)propane-1,3-diol
C(C(CO)CO)O
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
SFRDXVJWXWOTEW-UHFFFAOYSA-N
C4H10O3
106.12
106.062994
-1.6
60.7
28
0
3
3
3
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTYL DISULFIDE
822-27-5
69,970
1-(octyldisulfanyl)octane
CCCCCCCCSSCCCCCCCC
InChI=1S/C16H34S2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
AROCLDYPZXMJPW-UHFFFAOYSA-N
C16H34S2
290.6
290.210193
7.7
50.6
121
0
0
2
15
18
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
MET-GLY
014486-03-4
6,992,930
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid
CSCC[C@@H](C(=O)NCC(=O)O)N
InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
QXOHLNCNYLGICT-YFKPBYRVSA-N
C7H14N2O3S
206.27
206.072514
-3
118
187
0
3
5
6
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
VAL-SER
013588-94-8
6,992,640
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
STTYIMSDIYISRG-WDSKDSINSA-N
C8H16N2O4
204.22
204.111007
-4.8
113
217
0
4
5
5
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OXO-HEPTYL ACETATE
090438-79-2
10,920,973
7-oxoheptyl acetate
CC(=O)OCCCCCCC=O
InChI=1S/C9H16O3/c1-9(11)12-8-6-4-2-3-5-7-10/h7H,2-6,8H2,1H3
XQZFZMLSXDDOGF-UHFFFAOYSA-N
C9H16O3
172.22
172.109944
1.2
43.4
132
0
0
3
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DDAB
null
16,957
didecyl(dimethyl)azanium bromide
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Br-]
InChI=1S/C22H48N.BrH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1
UMGXUWVIJIQANV-UHFFFAOYSA-M
C22H48BrN
406.5
405.29701
null
0
200
0
0
1
18
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ALLYL PROPYL DISULFIDE
002179-59-1
16,591
1-(prop-2-enyldisulfanyl)propane
CCCSSCC=C
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
FCSSPCOFDUKHPV-UHFFFAOYSA-N
C6H12S2
148.3
148.038043
2.4
50.6
52
0
0
2
5
8
133.3 °F (NTP, 1992)
66-68 °C at 16 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYL-3-BROMOPROPIONATE
000539-74-2
68,320
ethyl 3-bromopropanoate
CCOC(=O)CCBr
InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
FQTIYMRSUOADDK-UHFFFAOYSA-N
C5H9BrO2
181.03
179.97859
1.2
26.3
72
0
0
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-NONANAL
000124-19-6
31,289
nonanal
CCCCCCCCC=O
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
GYHFUZHODSMOHU-UHFFFAOYSA-N
C9H18O
142.24
142.135765
3.3
17.1
69
0
0
1
7
10
182 °F (NTP, 1992)
374 to 378 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-N0NANOL
000143-08-8
8,914
nonan-1-ol
CCCCCCCCCO
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
ZWRUINPWMLAQRD-UHFFFAOYSA-N
C9H20O
144.25
144.151415
4.3
20.2
52
0
1
1
7
10
165 °F (USCG, 1999)
415 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
TERT-DODECANETHIOL
025103-58-6
32,793
2,3,3,4,4,5-hexamethylhexane-2-thiol
CC(C)C(C)(C)C(C)(C)C(C)(C)S
InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3
YAJYJWXEWKRTPO-UHFFFAOYSA-N
C12H26S
202.4
202.175522
4.8
1
176
0
1
1
3
13
195 °F (NTP, 1992)
441 to 478 °F at 760 mmHg (NTP, 1992)
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
10-UNDECENAL
000112-45-8
8,187
undec-10-enal
C=CCCCCCCCCC=O
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
OFHHDSQXFXLTKC-UHFFFAOYSA-N
C11H20O
168.28
168.151415
3.8
17.1
108
0
0
1
9
12
null
98.00 to 100.00 °C. @ 3.00 mm Hg
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
HEXYLENE GLYCOL
000107-41-5
7,870
2-methylpentane-2,4-diol
CC(CC(C)(C)O)O
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
SVTBMSDMJJWYQN-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.3
40.5
68
0
2
2
2
8
200 °F (USCG, 1999)
387 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
STEARIC ACID
000057-11-4
5,281
octadecanoic acid
CCCCCCCCCCCCCCCCCC(=O)O
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
QIQXTHQIDYTFRH-UHFFFAOYSA-N
C18H36O2
284.5
284.27153
7.4
37.3
202
0
1
2
16
20
385 °F (NTP, 1992)
721 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
MANGANESE STEARATE
003353-05-7
160,684
manganese(2+);bis(octadecanoate)
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mn+2]
InChI=1S/2C18H36O2.Mn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
SZINCDDYCOIOJQ-UHFFFAOYSA-L
C36H70MnO4
621.9
621.465454
null
80.3
196
0
0
4
30
41
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
PENTAERYTHRITOL TRIACRYLATE
003524-68-3
19,042
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2
HVVWZTWDBSEWIH-UHFFFAOYSA-N
C14H18O7
298.29
298.105253
1.1
99.1
365
0
1
7
13
21
null
401 to 419 °F at 760 mmHg (Detonates) (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
OCTANOIC ACID, MANGANESE SALT
006535-19-9
160,854
manganese(2+);bis(octanoate)
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Mn+2]
InChI=1S/2C8H16O2.Mn/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2
SGLXWMAOOWXVAM-UHFFFAOYSA-L
C16H30MnO4
341.34
341.152452
null
80.3
83
0
0
4
10
21
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0