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
3-Buten-1-amine, N-methyl-4-(5-ethoxy-3-pyridinyl)-, (3E)-, galactarate (2:1)
null
443,732
but-3-en-1-amine
C=CCCN
InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2
ASVKKRLMJCWVQF-UHFFFAOYSA-N
C4H9N
71.12
71.073499
0.4
26
24
0
1
1
2
5
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
3-Buten-2-one, 1-chloro-
null
11,829,379
1-chlorobut-3-en-2-one
C=CC(=O)CCl
InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
SEVIEHFDUHCSCV-UHFFFAOYSA-N
C4H5ClO
104.53
104.002893
1.2
17.1
67
0
0
1
2
6
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
Butyramide, 2-ethyl-
null
235,850
2-ethylbutanamide
CCC(CC)C(=O)N
InChI=1S/C6H13NO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)
QVEMWYGBLHQEAK-UHFFFAOYSA-N
C6H13NO
115.17
115.099714
1
43.1
76
0
1
1
3
8
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Butyric acid, 4-pivalamido-
null
68,888
4-(2,2-dimethylpropanoylamino)butanoic acid
CC(C)(C)C(=O)NCCCC(=O)O
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
SRPNQDXRVRCTNK-UHFFFAOYSA-N
C9H17NO3
187.24
187.120843
0.8
66.4
194
0
2
3
5
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Ethenesulfonamide, N-(6-methoxy-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-2-phenyl-, monopotassium salt, (2E)-
null
520,075
ethenesulfonamide
C=CS(=O)(=O)N
InChI=1S/C2H5NO2S/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)
JOXWSDNHLSQKCC-UHFFFAOYSA-N
C2H5NO2S
107.13
107.0041
-0.6
68.5
128
0
1
3
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-Glucaric acid, 2,4-O-bis((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-, mixt. with 3,5-O-bis((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-D-glucaric acid
null
33,037
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
DSLZVSRJTYRBFB-LLEIAEIESA-N
C6H10O8
210.14
210.037567
-2.5
156
202
0
6
8
5
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-Heptenoic acid, 7-((1R,2R,3S,5S)-5-((1,1'-biphenyl)-4-ylmethoxy)-3-hydroxy-2-(1-piperidinyl)cyclopentyl)-, (4Z)-, hydrochloride
null
5,282,711
(E)-hept-4-enoic acid
CC/C=C/CCC(=O)O
InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+
KFXPOIKSDYRVKS-ONEGZZNKSA-N
C7H12O2
128.17
128.08373
1.5
37.3
105
0
1
2
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Hexanethioamide, N-phenyl-, mixed with N-phenylpentanethioamide
null
14,364,693
hexanethioamide
CCCCCC(=S)N
InChI=1S/C6H13NS/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8)
SDELOLXCTBXEAW-UHFFFAOYSA-N
C6H13NS
131.24
131.076871
1.7
58.1
70
0
1
1
4
8
null
null
0
0
0
1
0
1
1
1
0
0
0
0
0
0
0
0
1
0
0
1
Hexanetriol, 2,5-dimethyl-
null
256,067
2,5-dimethylhexane-1,2,6-triol
CC(CCC(C)(CO)O)CO
InChI=1S/C8H18O3/c1-7(5-9)3-4-8(2,11)6-10/h7,9-11H,3-6H2,1-2H3
ZLCKVFFTASJQTA-UHFFFAOYSA-N
C8H18O3
162.23
162.125594
-0.1
60.7
106
0
3
3
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-Hexanol, 3-propyl-
null
3,028,594
3-propylhexan-1-ol
CCCC(CCC)CCO
InChI=1S/C9H20O/c1-3-5-9(6-4-2)7-8-10/h9-10H,3-8H2,1-2H3
MHJIVMDBOGBUHH-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3.4
20.2
55
0
1
1
6
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
4-Hexen-3-ol
null
5,366,234
(E)-hex-4-en-3-ol
CCC(/C=C/C)O
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,5-7H,4H2,1-2H3/b5-3+
KWUXUOPPQQMMIL-HWKANZROSA-N
C6H12O
100.16
100.088815
1.3
20.2
57
0
1
1
2
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Lactonitrile, 2-(trifluoromethyl)-
null
274,400
3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CC(C#N)(C(F)(F)F)O
InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3
XDCMNDCKYSQKAX-UHFFFAOYSA-N
C4H4F3NO
139.08
139.024498
0.7
44
155
0
1
5
0
9
null
null
1
1
1
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-(3-thenyl)-, disodium salt, (2S,5R,6R)-
null
75,367
3-amino-3-oxopropanoic acid
C(C(=O)N)C(=O)O
InChI=1S/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)
CGJMROBVSBIBKP-UHFFFAOYSA-N
C3H5NO3
103.08
103.026943
-1.5
80.4
98
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
Nickel oxide, (Ni2O3), nanoparticles
null
14,805
oxonickel
O=[Ni]
InChI=1S/Ni.O
GNRSAWUEBMWBQH-UHFFFAOYSA-N
NiO
74.693
73.930256
null
17.1
2
0
0
1
0
2
null
null
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
0
Norvaline, 2-methyl-
null
134,529
(2S)-2-amino-2-methylpentanoic acid
CCC[C@@](C)(C(=O)O)N
InChI=1S/C6H13NO2/c1-3-4-6(2,7)5(8)9/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1
HBJGLYBWNNQMOW-LURJTMIESA-N
C6H13NO2
131.17
131.094629
-1.9
63.3
114
0
2
3
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
Oxalacetic acid, methoxy-, diethyl ester
null
3,029,623
diethyl 2-methoxy-3-oxobutanedioate
CCOC(=O)C(C(=O)C(=O)OCC)OC
InChI=1S/C9H14O6/c1-4-14-8(11)6(10)7(13-3)9(12)15-5-2/h7H,4-5H2,1-3H3
XDJKITMFBNRHKX-UHFFFAOYSA-N
C9H14O6
218.2
218.079038
0.7
78.9
247
0
0
6
8
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Pentanesulfonyl chloride, 5-fluoro-
null
3,029,710
5-fluoropentane-1-sulfonyl chloride
C(CCF)CCS(=O)(=O)Cl
InChI=1S/C5H10ClFO2S/c6-10(8,9)5-3-1-2-4-7/h1-5H2
PJUGRUHVPVYZRK-UHFFFAOYSA-N
C5H10ClFO2S
188.65
188.007407
1.8
42.5
161
0
0
3
5
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
Pentanoic acid, 5-fluoro-, sodium salt
null
23,694,697
sodium 5-fluoropentanoate
C(CCF)CC(=O)[O-].[Na+]
InChI=1S/C5H9FO2.Na/c6-4-2-1-3-5(7)8;/h1-4H2,(H,7,8);/q;+1/p-1
GAHFBNMBDLKTSL-UHFFFAOYSA-M
C5H8FNaO2
142.1
142.040602
null
40.1
77
0
0
3
4
9
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Penten-1-ol, 2-methyl-5-((1S,3R,4R,7R)-1,3,7-trimethyl-2-oxabicyclo(2.2.1)hept-3-yl)-, (2E)-rel-
null
5,364,920
(E)-pent-2-en-1-ol
CC/C=C/CO
InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+
BTSIZIIPFNVMHF-ONEGZZNKSA-N
C5H10O
86.13
86.073165
0.9
20.2
39
0
1
1
2
6
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
Phosphoarginine, nitrosated
null
92,150
(2S)-2-amino-5-[[amino-(phosphonoamino)methylidene]amino]pentanoic acid
C(C[C@@H](C(=O)O)N)CN=C(N)NP(=O)(O)O
InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1
CCTIOCVIZPCTGO-BYPYZUCNSA-N
C6H15N4O5P
254.18
254.078007
-5.4
171
314
0
6
7
7
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-Propanesulfonamide, N-(2-(4-(4-cyanophenyl)phenyl)propyl)-
null
3,549,191
propane-2-sulfonamide
CC(C)S(=O)(=O)N
InChI=1S/C3H9NO2S/c1-3(2)7(4,5)6/h3H,1-2H3,(H2,4,5,6)
SJMCLWCCNYAWRQ-UHFFFAOYSA-N
C3H9NO2S
123.18
123.0354
-0.3
68.5
130
0
1
3
1
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Propanethiol, 3-fluoro-
null
3,030,914
3-fluoropropane-1-thiol
C(CF)CS
InChI=1S/C3H7FS/c4-2-1-3-5/h5H,1-3H2
RXUKMWGETCFZCU-UHFFFAOYSA-N
C3H7FS
94.15
94.02525
1.2
1
16
0
1
2
2
5
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Propanimidamide, 3-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)-,mixed with sodium nitrite
null
415,117
propanimidamide
CCC(=N)N
InChI=1S/C3H8N2/c1-2-3(4)5/h2H2,1H3,(H3,4,5)
GNFWGDKKNWGGJY-UHFFFAOYSA-N
C3H8N2
72.11
72.068748
-0.3
49.9
40
0
2
1
1
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-Propene, 1-methoxy-2-methyl-1-(trimethylsilyloxy)-
null
552,336
(1-methoxy-2-methylprop-1-enoxy)-trimethylsilane
CC(=C(OC)O[Si](C)(C)C)C
InChI=1S/C8H18O2Si/c1-7(2)8(9-3)10-11(4,5)6/h1-6H3
JNOGVQJEBGEKMG-UHFFFAOYSA-N
C8H18O2Si
174.31
174.107606
null
18.5
152
0
0
2
3
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
Propionamide, 2-methyl-2-methylthio-
null
3,031,130
2,2-dimethylpropanethioamide
CC(C)(C)C(=S)N
InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
FJZJUSOFGBXHCV-UHFFFAOYSA-N
C5H11NS
117.22
117.061221
1.1
58.1
80
0
1
1
1
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Propionamidoxime, 2,2'-azinobis(N-(p-(bis(2-chloroethyl)amino)phenyl)-
null
6,521,662
N'-hydroxypropanimidamide
CC/C(=N/O)/N
InChI=1S/C3H8N2O/c1-2-3(4)5-6/h6H,2H2,1H3,(H2,4,5)
RLZPCFQNZGINRP-UHFFFAOYSA-N
C3H8N2O
88.11
88.063663
-0.1
58.6
59
0
2
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
Sodium sulfide, trihydrate
null
14,804
disodium;sulfide
[Na+].[Na+].[S-2]
InChI=1S/2Na.S/q2*+1;-2
GRVFOGOEDUUMBP-UHFFFAOYSA-N
Na2S
78.05
77.95161
null
1
0
0
0
1
0
3
null
Very high (USCG, 1999)
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Tetraphosphoric acid, hexakis(2-ethylhexyl) ester
null
197,147
[hydroxy(phosphonooxy)phosphoryl] phosphono hydrogen phosphate
OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)
YDHWWBZFRZWVHO-UHFFFAOYSA-N
H6O13P4
337.94
337.875888
-5.4
217
402
0
6
13
6
17
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
Valeronitrile, 5,5-dimethyl-3-oxo-
null
3,032,223
5-methyl-3-oxohexanenitrile
CC(C)CC(=O)CC#N
InChI=1S/C7H11NO/c1-6(2)5-7(9)3-4-8/h6H,3,5H2,1-2H3
MWTCJTAGNBZWSO-UHFFFAOYSA-N
C7H11NO
125.17
125.084064
1.1
40.9
140
0
0
2
3
9
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2,4-BUTANETRIOL, TRINITRATE
006659-60-5
522,216
1,4-dinitrooxybutan-2-yl nitrate
C(CO[N+](=O)[O-])C(CO[N+](=O)[O-])O[N+](=O)[O-]
InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2
RDLIBIDNLZPAQD-UHFFFAOYSA-N
C4H7N3O9
241.11
241.018229
1.5
165
251
0
0
9
6
16
null
null
0
1
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
LEAD AZIDE
013424-46-9
61,600
diazidolead
[N-]=[N+]=N[Pb]N=[N+]=[N-]
InChI=1S/2N3.Pb/c2*1-3-2;/q2*-1;+2
ISEQAARZRCDNJH-UHFFFAOYSA-N
N6Pb
291
291.9951
null
28.7
107
0
0
4
2
7
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
NITROGUANIDINE, MOISTENED WITH WATER, APPROXIMATELY 20%
000556-88-7
86,287,517
1-nitroguanidine
C(=N)(N)N[N+](=O)[O-]
InChI=1S/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)
IDCPFAYURAQKDZ-UHFFFAOYSA-N
CH4N4O2
104.07
104.033425
-0.8
108
92
0
3
3
1
7
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Nitramide, nitro-, ammonium salt
140456-78-6
10,219,428
azanium dinitroazanide
[NH4+].[N-]([N+](=O)[O-])[N+](=O)[O-]
InChI=1S/N3O4.H3N/c4-2(5)1-3(6)7;/h;1H3/q-1;/p+1
BRUFJXUJQKYQHA-UHFFFAOYSA-O
H4N4O4
124.06
124.023255
null
93.6
72
0
1
5
0
8
null
null
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
ETHYLENE
000074-85-1
6,325
ethene
C=C
InChI=1S/C2H4/c1-2/h1-2H2
VGGSQFUCUMXWEO-UHFFFAOYSA-N
C2H4
28.05
28.0313
1.2
0
0
0
0
0
0
2
-213 °F (approx.) (USCG, 1999)
-154.7 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
CARBONYL SULFIDE
000463-58-1
10,039
sulfanylidenemethanone
C(=O)=S
InChI=1S/COS/c2-1-3
JJWKPURADFRFRB-UHFFFAOYSA-N
COS
60.08
59.966986
1.5
49.2
27
0
0
2
0
3
null
-50 °C
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GERMANE
007782-65-2
23,984
germane
[GeH4]
InChI=1S/GeH4/h1H4
QUZPNFFHZPRKJD-UHFFFAOYSA-N
GeH4
76.66
77.952478
null
0
0
0
0
0
0
1
Flammable gas
-127 °F at 760 mmHg (NIOSH, 2024)
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ISOBUTYLENE
000115-11-7
8,255
2-methylprop-1-ene
CC(=C)C
InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3
VQTUBCCKSQIDNK-UHFFFAOYSA-N
C4H8
56.11
56.0626
2.1
0
23
0
0
0
0
4
-105 °F (NTP, 1992)
19.6 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,2-DIMETHYL PROPANE
000463-82-1
10,041
2,2-dimethylpropane
CC(C)(C)C
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3
CRSOQBOWXPBRES-UHFFFAOYSA-N
C5H12
72.15
72.0939
2.5
0
15
0
0
0
0
5
less than 19.4 °F
9.5 °C
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
METHANE-D2
000676-55-1
10,866,248
dideuteriomethane
[2H]C[2H]
InChI=1S/CH4/h1H4/i1D2
VNWKTOKETHGBQD-DICFDUPASA-N
CH4
18.055
18.043854
0.6
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
Ethane-D6
001632-99-1
137,127
1,1,1,2,2,2-hexadeuterioethane
[2H]C([2H])([2H])C([2H])([2H])[2H]
InChI=1S/C2H6/c1-2/h1-2H3/i1D3,2D3
OTMSDBZUPAUEDD-WFGJKAKNSA-N
C2H6
36.11
36.084611
1.3
0
0
0
0
0
0
2
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
METHANE-13C,D4
002644-20-4
12,242,916
tetradeuterio(113C)methane
[2H][13C]([2H])([2H])[2H]
InChI=1S/CH4/h1H4/i1+1D4
VNWKTOKETHGBQD-PPVWBSHVSA-N
CH4
21.059762
21.059762
0.6
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,3-BUTADIENE, 1,1,2,3,4,4-HEXAFLUORO-
000685-63-2
69,636
1,1,2,3,4,4-hexafluorobuta-1,3-diene
C(=C(F)F)(C(=C(F)F)F)F
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10
LGPPATCNSOSOQH-UHFFFAOYSA-N
C4F6
162.03
161.990419
1.8
0
160
0
0
6
1
10
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FLUOROETHENE
000075-02-5
6,339
fluoroethene
C=CF
InChI=1S/C2H3F/c1-2-3/h2H,1H2
XUCNUKMRBVNAPB-UHFFFAOYSA-N
C2H3F
46.04
46.021878
1
0
10
0
0
1
0
3
Flammable gas
-98 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
ETHYLAMINE
000075-04-7
6,341
ethanamine
CCN
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
QUSNBJAOOMFDIB-UHFFFAOYSA-N
C2H7N
45.08
45.057849
-0.3
26
2
0
1
1
0
3
less than 0 °F (NTP, 1992)
61.9 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
AMMONIA-15N
013767-16-3
107,639
azane
[15NH3]
InChI=1S/H3N/h1H3/i1+1
QGZKDVFQNNGYKY-OUBTZVSYSA-N
H3N
18.024
18.023584
-0.7
1
0
0
1
1
0
1
null
null
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
AMMONIA
007664-41-7
222
azane
N
InChI=1S/H3N/h1H3
QGZKDVFQNNGYKY-UHFFFAOYSA-N
H3N
17.031
17.026549
-0.7
1
0
0
1
1
0
1
132 °C (270 °F) - closed cup
-28.03 °F at 760 mmHg (EPA, 1998)
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
TRANS-2-PENTENE
000646-04-8
5,326,161
(E)-pent-2-ene
CC/C=C/C
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+
QMMOXUPEWRXHJS-HWKANZROSA-N
C5H10
70.13
70.07825
2.1
0
27
0
0
0
1
5
less than -4 °F (NFPA, 2010)
36.3 °C
0
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,2-DICHLOROETHANE-D4
017060-07-0
12,197,860
1,2-dichloro-1,1,2,2-tetradeuterioethane
[2H]C([2H])(C([2H])([2H])Cl)Cl
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2/i1D2,2D2
WSLDOOZREJYCGB-LNLMKGTHSA-N
C2H4Cl2
102.98
101.994113
1.5
0
6
0
0
0
1
4
null
null
0
0
1
1
0
1
0
1
1
0
0
0
0
0
0
0
1
0
0
1
(2H4)ACETALDEHYDE
001632-89-9
123,124
1,2,2,2-tetradeuterioethanone
[2H]C(=O)C([2H])([2H])[2H]
InChI=1S/C2H4O/c1-2-3/h2H,1H3/i1D3,2D
IKHGUXGNUITLKF-MZCSYVLQSA-N
C2H4O
48.08
48.051322
-0.3
17.1
10
0
0
1
0
3
null
null
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1-CHLOROPROPYLENE
000590-21-6
11,536
1-chloroprop-1-ene
CC=CCl
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3
OWXJKYNZGFSVRC-UHFFFAOYSA-N
C3H5Cl
76.52
76.007978
1.7
0
22
0
0
0
0
4
less than 21 °F (NFPA, 2010)
35-36 °C
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,2-DIFLUOROETHANE
000624-72-6
12,223
1,2-difluoroethane
C(CF)F
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2
AHFMSNDOYCFEPH-UHFFFAOYSA-N
C2H4F2
66.05
66.028106
0.9
0
6
0
0
2
1
4
null
26 °C
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-METHYLOCTANE
002216-33-3
16,664
3-methyloctane
CCCCCC(C)CC
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
SEEOMASXHIJCDV-UHFFFAOYSA-N
C9H20
128.25
128.156501
4.8
0
48
0
0
0
5
9
null
null
1
0
0
0
1
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
ISOPROPYL-D7-AMINE
null
12,203,880
1,1,1,2,3,3,3-heptadeuteriopropan-2-amine
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])N
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/i1D3,2D3,3D
JJWLVOIRVHMVIS-YYWVXINBSA-N
C3H9N
66.15
66.117437
0.1
26
10
0
1
1
0
4
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
VINYLIDENE CHLORIDE
000075-35-4
6,366
1,1-dichloroethene
C=C(Cl)Cl
InChI=1S/C2H2Cl2/c1-2(3)4/h1H2
LGXVIGDEPROXKC-UHFFFAOYSA-N
C2H2Cl2
96.94
95.953356
2.3
0
27
0
0
0
0
4
14 °F (NTP, 1992)
89.1 °F at 760 mmHg (NTP, 1992)
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ACETONITRILE
000075-05-8
6,342
acetonitrile
CC#N
InChI=1S/C2H3N/c1-2-3/h1H3
WEVYAHXRMPXWCK-UHFFFAOYSA-N
C2H3N
41.05
41.026549
0
23.8
29
0
0
1
0
3
42 °F (NTP, 1992)
178.9 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
HEXANE
000110-54-3
8,058
hexane
CCCCCC
InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
VLKZOEOYAKHREP-UHFFFAOYSA-N
C6H14
86.18
86.10955
3.9
0
12
0
0
0
3
6
-9.4 °F (NTP, 1992)
156 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
1
0
1
0
0
0
0
1
0
0
1
0
1
1
PROPIONALDEHYDE
000123-38-6
527
propanal
CCC=O
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
NBBJYMSMWIIQGU-UHFFFAOYSA-N
C3H6O
58.08
58.041865
0.6
17.1
17
0
0
1
1
4
15 °F (NTP, 1992)
120 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ACETYL CHLORIDE
000075-36-5
6,367
acetyl chloride
CC(=O)Cl
InChI=1S/C2H3ClO/c1-2(3)4/h1H3
WETWJCDKMRHUPV-UHFFFAOYSA-N
C2H3ClO
78.5
77.987242
0.8
17.1
33
0
0
1
0
4
40 °F (NTP, 1992)
123.6 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
N-BUTYL CHLORIDE
000109-69-3
8,005
1-chlorobutane
CCCCCl
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
VFWCMGCRMGJXDK-UHFFFAOYSA-N
C4H9Cl
92.57
92.039278
2.6
0
13
0
0
0
2
5
20 °F (NTP, 1992)
173.3 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
DIETHYL KETONE
000096-22-0
7,288
pentan-3-one
CCC(=O)CC
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
FDPIMTJIUBPUKL-UHFFFAOYSA-N
C5H10O
86.13
86.073165
0.9
17.1
41
0
0
1
2
6
55 °F (USCG, 1999)
216 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
N-PROPYL CHLORIDE
000540-54-5
10,899
1-chloropropane
CCCCl
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3
SNMVRZFUUCLYTO-UHFFFAOYSA-N
C3H7Cl
78.54
78.023628
2
0
7
0
0
0
1
4
0 °F (USCG, 1999)
115 to 117 °F at 760 mmHg (USCG, 1999)
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ALLYL CHLORIDE
000107-05-1
7,850
3-chloroprop-1-ene
C=CCCl
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
OSDWBNJEKMUWAV-UHFFFAOYSA-N
C3H5Cl
76.52
76.007978
1.5
0
17
0
0
0
1
4
-25 °F (NTP, 1992)
113 °F at 760 mmHg (NTP, 1992)
1
1
1
1
0
1
0
1
1
0
1
0
0
0
0
0
1
0
1
1
CHLOROPRENE
000126-99-8
31,369
2-chlorobuta-1,3-diene
C=CC(=C)Cl
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
YACLQRRMGMJLJV-UHFFFAOYSA-N
C4H5Cl
88.53
88.007978
2.3
0
54
0
0
0
1
5
-4 °F (NTP, 1992)
138.9 °F at 760 mmHg (NTP, 1992)
0
0
1
1
0
1
0
1
1
0
0
0
0
0
0
0
1
0
1
1
METHYL CHLOROMETHYL ETHER
000107-30-2
7,864
chloro(methoxy)methane
COCCl
InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
XJUZRXYOEPSWMB-UHFFFAOYSA-N
C2H5ClO
80.51
80.002893
0.8
9.2
10
0
0
1
1
4
32 °F (EPA, 1998)
138 °F at 760 mmHg (EPA, 1998)
0
1
1
1
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
METHYL PROPYL KETONE
000107-87-9
7,895
pentan-2-one
CCCC(=O)C
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
XNLICIUVMPYHGG-UHFFFAOYSA-N
C5H10O
86.13
86.073165
0.9
17.1
47
0
0
1
2
6
45 °F (NTP, 1992)
212 to 214 °F at 760 mmHg (NTP, 1992)
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1-OCTENE
000111-66-0
8,125
oct-1-ene
CCCCCCC=C
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
KWKAKUADMBZCLK-UHFFFAOYSA-N
C8H16
112.21
112.125201
4.6
0
46
0
0
0
5
8
70 °F (USCG, 1999)
250.3 °F at 760 mmHg (USCG, 1999)
0
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
2,2-DIMETHOXYPROPANE
000077-76-9
6,495
2,2-dimethoxypropane
CC(C)(OC)OC
InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3
HEWZVZIVELJPQZ-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
0.6
18.5
44
0
0
2
2
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2,3-DICHLOROPROPENE
000078-88-6
6,565
2,3-dichloroprop-1-ene
C=C(CCl)Cl
InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2
FALCMQXTWHPRIH-UHFFFAOYSA-N
C3H4Cl2
110.97
109.969006
1.9
0
40
0
0
0
1
5
50 °F (NTP, 1992)
201 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
1
1
1
0
1
0
0
0
0
0
1
0
0
1
BORANE-TRIETHYLAMINE COMPLEX
001722-26-5
6,330,188
null
[B].CCN(CC)CC
InChI=1S/C6H15N.B/c1-4-7(5-2)6-3;/h4-6H2,1-3H3;
VEWFZHAHZPVQES-UHFFFAOYSA-N
C6H15BN
112
112.129755
null
3.2
25
0
0
1
3
8
null
null
0
1
1
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
2,2-DICHLOROPROPANE
000594-20-7
11,660
2,2-dichloropropane
CC(C)(Cl)Cl
InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3
ZEOVXNVKXIPWMS-UHFFFAOYSA-N
C3H6Cl2
112.98
111.984656
2.1
0
27
0
0
0
0
5
null
null
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
N,N-DIISOPROPYLETHYLAMINE
007087-68-5
81,531
N-ethyl-N-propan-2-ylpropan-2-amine
CCN(C(C)C)C(C)C
InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3
JGFZNNIVVJXRND-UHFFFAOYSA-N
C8H19N
129.24
129.15175
2.2
3.2
59
0
0
1
3
9
null
null
0
0
1
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
ISOBUTYRALDEHYDE
000078-84-2
6,561
2-methylpropanal
CC(C)C=O
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
AMIMRNSIRUDHCM-UHFFFAOYSA-N
C4H8O
72.11
72.057515
0.8
17.1
30
0
0
1
1
5
-40 °F (NTP, 1992)
147 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
TRANS-2-HEXENE
004050-45-7
639,661
(E)-hex-2-ene
CCC/C=C/C
InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
RYPKRALMXUUNKS-HWKANZROSA-N
C6H12
84.16
84.0939
2.6
0
35
0
0
0
2
6
null
Boiling point: 67.9 °C /2-Hexene (E)/; 68.8 °C /2-Hexene (Z)/; 67.1 °C /3-Hexene (E)/; 66.4 °C /3-Hexene (Z)/
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
HEXACHLORODISILANE
013465-77-5
83,497
trichloro(trichlorosilyl)silane
[Si]([Si](Cl)(Cl)Cl)(Cl)(Cl)Cl
InChI=1S/Cl6Si2/c1-7(2,3)8(4,5)6
LXEXBJXDGVGRAR-UHFFFAOYSA-N
Cl6Si2
268.9
267.764019
null
0
61
0
0
0
0
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ISOPROPYL SULFIDE
000625-80-9
12,264
2-propan-2-ylsulfanylpropane
CC(C)SC(C)C
InChI=1S/C6H14S/c1-5(2)7-6(3)4/h5-6H,1-4H3
XYWDPYKBIRQXQS-UHFFFAOYSA-N
C6H14S
118.24
118.081622
2.8
25.3
33
0
0
1
2
7
null
120.00 to 122.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TRIETHYLGALLIUM
001115-99-7
66,198
triethylgallane
CC[Ga](CC)CC
InChI=1S/3C2H5.Ga/c3*1-2;/h3*1H2,2H3;
RGGPNXQUMRMPRA-UHFFFAOYSA-N
C6H15Ga
156.91
156.04295
null
0
25
0
0
0
3
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
ETHYL FORMATE
000109-94-4
8,025
ethyl formate
CCOC=O
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
WBJINCZRORDGAQ-UHFFFAOYSA-N
C3H6O2
74.08
74.036779
0.5
26.3
26
0
0
2
2
5
-4 °F (USCG, 1999)
129.6 °F at 760 mmHg (USCG, 1999)
0
0
1
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
ETHYNYLTRIMETHYLSILANE
001066-54-2
66,111
ethynyl(trimethyl)silane
C[Si](C)(C)C#C
InChI=1S/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3
CWMFRHBXRUITQE-UHFFFAOYSA-N
C5H10Si
98.22
98.055177
null
0
77
0
0
0
1
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-METHYL-2-PENTENE
000625-27-4
12,243
2-methylpent-2-ene
CCC=C(C)C
InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3
JMMZCWZIJXAGKW-UHFFFAOYSA-N
C6H12
84.16
84.0939
2.7
0
47
0
0
0
1
6
null
null
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
4-BROMO-1-BUTANOL
033036-62-3
118,388
4-bromobutan-1-ol
C(CCBr)CO
InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
SIJLYRDVTMMSIP-UHFFFAOYSA-N
C4H9BrO
153.02
151.98368
0.6
20.2
23
0
1
1
3
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ISOPROPENYL ACETATE
000108-22-5
7,916
prop-1-en-2-yl acetate
CC(=C)OC(=O)C
InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3
HETCEOQFVDFGSY-UHFFFAOYSA-N
C5H8O2
100.12
100.05243
1
26.3
94
0
0
2
2
7
60 °F (NFPA, 2010)
97 °C
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
TRANS-4-OCTENE
014850-23-8
5,357,253
(E)-oct-4-ene
CCC/C=C/CCC
InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+
IRUCBBFNLDIMIK-BQYQJAHWSA-N
C8H16
112.21
112.125201
3.6
0
45
0
0
0
4
8
null
null
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
METHYL CHLOROFORMATE
000079-22-1
6,586
methyl carbonochloridate
COC(=O)Cl
InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
XMJHPCRAQCTCFT-UHFFFAOYSA-N
C2H3ClO2
94.5
93.982157
1.2
26.3
42
0
0
2
1
5
54 °F (EPA, 1998)
160 °F at 760 mmHg (EPA, 1998)
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
TETRAKIS(DIMETHYLAMINO)TITANIUM
003275-24-9
123,185
tetrakis(dimethylazanide);titanium(4+)
C[N-]C.C[N-]C.C[N-]C.C[N-]C.[Ti+4]
InChI=1S/4C2H6N.Ti/c4*1-3-2;/h4*1-2H3;/q4*-1;+4
MNWRORMXBIWXCI-UHFFFAOYSA-N
C8H24N4Ti
224.17
224.148038
null
4
24
0
0
4
0
13
null
null
0
0
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
2-ETHYL-1-BUTENE
000760-21-4
12,970
3-methylidenepentane
CCC(=C)CC
InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3
RYKZRKKEYSRDNF-UHFFFAOYSA-N
C6H12
84.16
84.0939
2.9
0
38
0
0
0
2
6
null
null
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
2,5-DIMETHYLHEXANE
000592-13-2
11,592
2,5-dimethylhexane
CC(C)CCC(C)C
InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
UWNADWZGEHDQAB-UHFFFAOYSA-N
C8H18
114.23
114.140851
4
0
36
0
0
0
3
8
null
null
1
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
1
0
0
1
ISOBUTYL VINYL ETHER
000109-53-5
7,992
1-ethenoxy-2-methylpropane
CC(C)COC=C
InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3
OZCMOJQQLBXBKI-UHFFFAOYSA-N
C6H12O
100.16
100.088815
2.2
9.2
48
0
0
1
3
7
15 °F (NFPA, 2010)
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
CIS-2-PENTENE
000627-20-3
5,326,160
(Z)-pent-2-ene
CC/C=C\C
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3-
QMMOXUPEWRXHJS-HYXAFXHYSA-N
C5H10
70.13
70.07825
2.1
0
27
0
0
0
1
5
less than -4 °F (NFPA, 2010)
36.9 °C
0
1
1
1
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
VINYL BUTYRATE
000123-20-6
31,247
ethenyl butanoate
CCCC(=O)OC=C
InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h4H,2-3,5H2,1H3
MEGHWIAOTJPCHQ-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
1.4
26.3
86
0
0
2
4
8
68 °F (NFPA, 2010)
null
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ALLYL ETHYL ETHER
000557-31-3
11,191
3-ethoxyprop-1-ene
CCOCC=C
InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3
OJPSFJLSZZTSDF-UHFFFAOYSA-N
C5H10O
86.13
86.073165
1.1
9.2
32
0
0
1
3
6
less than -19 °F (NFPA, 2010)
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TRIMETHYLIODOMETHANE
000558-17-8
11,206
2-iodo-2-methylpropane
CC(C)(C)I
InChI=1S/C4H9I/c1-4(2,3)5/h1-3H3
ANGGPYSFTXVERY-UHFFFAOYSA-N
C4H9I
184.02
183.9749
2.7
0
25
0
0
0
0
5
null
null
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TRANS-2-PENTENAL
001576-87-0
5,364,752
(E)-pent-2-enal
CC/C=C/C=O
InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
DTCCTIQRPGSLPT-ONEGZZNKSA-N
C5H8O
84.12
84.057515
1
17.1
55
0
0
1
2
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-OCTYNE
000629-05-0
12,370
oct-1-yne
CCCCCCC#C
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
UMIPWJGWASORKV-UHFFFAOYSA-N
C8H14
110.2
110.10955
3.5
0
73
0
0
0
4
8
null
null
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2-METHYL-2-NITROPROPANE
000594-70-7
11,672
2-methyl-2-nitropropane
CC(C)(C)[N+](=O)[O-]
InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
AIMREYQYBFBEGQ-UHFFFAOYSA-N
C4H9NO2
103.12
103.063329
1.2
45.8
76
0
0
2
0
7
null
null
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
1
0
0
1
BUTYL METHANOATE
000592-84-7
11,614
butyl formate
CCCCOC=O
InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
NMJJFJNHVMGPGM-UHFFFAOYSA-N
C5H10O2
102.13
102.06808
1.4
26.3
43
0
0
2
4
7
64 °F (USCG, 1999)
224.6 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
(R)-(+)-2-AMINO-3-METHYLBUTANE
034701-33-2
6,999,786
(2R)-3-methylbutan-2-amine
C[C@H](C(C)C)N
InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3/t5-/m1/s1
JOZZAIIGWFLONA-RXMQYKEDSA-N
C5H13N
87.16
87.104799
1
26
32
0
1
1
1
6
null
null
0
0
1
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
ACRYLONITRILE (D3, 98%) (+0.1% 4-METHOXYPHENOL)
053807-26-4
12,196,257
2,3,3-trideuterioprop-2-enenitrile
[2H]C(=C([2H])C#N)[2H]
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2/i1D2,2D
NLHHRLWOUZZQLW-FUDHJZNOSA-N
C3H3N
56.08
56.045379
0.2
23.8
54
0
0
1
0
4
null
null
0
1
1
1
0
1
1
1
1
0
0
0
0
1
0
0
1
1
0
1
3,3-DIMETHYL-2-BUTANONE
000075-97-8
6,416
3,3-dimethylbutan-2-one
CC(=O)C(C)(C)C
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
PJGSXYOJTGTZAV-UHFFFAOYSA-N
C6H12O
100.16
100.088815
1.2
17.1
76
0
0
1
1
7
23 °C
106.1 °C
0
0
1
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
1
2-ETHYLBUTYRALDEHYDE
000097-96-1
7,359
2-ethylbutanal
CCC(CC)C=O
InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
UNNGUFMVYQJGTD-UHFFFAOYSA-N
C6H12O
100.16
100.088815
1.5
17.1
46
0
0
1
3
7
70 °F (NFPA, 2010)
116.00 to 117.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
N-METHYLBUTYLAMINE
000110-68-9
8,068
N-methylbutan-1-amine
CCCCNC
InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3
QCOGKXLOEWLIDC-UHFFFAOYSA-N
C5H13N
87.16
87.104799
1.3
12
19
0
1
1
3
6
55 °F (NFPA, 2010)
91 °C
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0