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-ETHYLBUTANOYL CHLORIDE
002736-40-5
75,954
2-ethylbutanoyl chloride
CCC(CC)C(=O)Cl
InChI=1S/C6H11ClO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3
SMUKODJVMQOSAB-UHFFFAOYSA-N
C6H11ClO
134.6
134.049843
2.7
17.1
76
0
0
1
3
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
2,4-HEXANEDIONE
003002-24-2
76,355
hexane-2,4-dione
CCC(=O)CC(=O)C
InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3
NDOGLIPWGGRQCO-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
0.3
34.1
105
0
0
2
3
8
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
N-ETHENYL-N-METHYLACETAMIDE
003195-78-6
18,530
N-ethenyl-N-methylacetamide
CC(=O)N(C)C=C
InChI=1S/C5H9NO/c1-4-6(3)5(2)7/h4H,1H2,2-3H3
PNLUGRYDUHRLOF-UHFFFAOYSA-N
C5H9NO
99.13
99.068414
0.2
20.3
88
0
0
1
1
7
null
null
0
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
1
1
1-NONYNE
003452-09-3
18,937
non-1-yne
CCCCCCCC#C
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h1H,4-9H2,2H3
OSSQSXOTMIGBCF-UHFFFAOYSA-N
C9H16
124.22
124.125201
4
0
83
0
0
0
5
9
null
null
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
(BROMOMETHYL)CHLORODIMETHYLSILANE
016532-02-8
85,476
bromomethyl-chloro-dimethylsilane
C[Si](C)(CBr)Cl
InChI=1S/C3H8BrClSi/c1-6(2,5)3-4/h3H2,1-2H3
CAURZYXCQQWBJO-UHFFFAOYSA-N
C3H8BrClSi
187.54
185.92672
null
0
46
0
0
0
1
6
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
CARBONOCYANIDIC ACID, METHYL ESTER
017640-15-2
28,660
methyl cyanoformate
COC(=O)C#N
InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3
OBWFJXLKRAFEDI-UHFFFAOYSA-N
C3H3NO2
85.06
85.016378
0.3
50.1
98
0
0
3
1
6
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
N-PROPYL-1,3-PROPANEDIAMINE
023764-31-0
90,250
N'-propylpropane-1,3-diamine
CCCNCCCN
InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3
OWKYZAGJTTTXOK-UHFFFAOYSA-N
C6H16N2
116.2
116.131349
0.1
38.1
37
0
2
2
5
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
BIS(2,4,4-TRIMETHYLPENTYL)PHOPHINODITHIOIC ACID
107667-02-7
163,778
sulfanyl-sulfanylidene-bis(2,4,4-trimethylpentyl)-lambda5-phosphane
CC(CC(C)(C)C)CP(=S)(CC(C)CC(C)(C)C)S
InChI=1S/C16H35PS2/c1-13(9-15(3,4)5)11-17(18,19)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,18,19)
YOCZZJWFWDUAAR-UHFFFAOYSA-N
C16H35PS2
322.6
322.191781
7.3
33.1
282
0
1
2
8
19
null
null
0
0
1
1
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID (1,2-13C2, 99%)
016651-47-1
11,182,567
acetic acid
[13CH3][13C](=O)O
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1+1,2+1
QTBSBXVTEAMEQO-ZDOIIHCHSA-N
C2H4O2
62.037
62.027839
-0.2
37.3
31
0
1
2
0
4
null
null
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ACRYLIC ACID-D4 (STABILIZED WITH HYDROQUINONE)
285138-82-1
12,999,058
deuterio 2,3,3-trideuterioprop-2-enoate
[2H]C(=C([2H])C(=O)O[2H])[2H]
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i1D2,2D/hD
NIXOWILDQLNWCW-JMLDNBOGSA-N
C3H4O2
76.09
76.046236
0.3
37.3
55
0
1
2
1
5
null
null
1
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
PROPIONYL BROMIDE
000598-22-1
69,018
propanoyl bromide
CCC(=O)Br
InChI=1S/C3H5BrO/c1-2-3(4)5/h2H2,1H3
RIBFXMJCUYXJDZ-UHFFFAOYSA-N
C3H5BrO
136.98
135.95238
1.3
17.1
42
0
0
1
1
5
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
BORANE-N,N-DIISOPROPYLETHYLAMINE COMPLEX
088996-23-0
11,789,314
null
[B].CCN(C(C)C)C(C)C
InChI=1S/C8H19N.B/c1-6-9(7(2)3)8(4)5;/h7-8H,6H2,1-5H3;
BYKCUMSOQIPHSR-UHFFFAOYSA-N
C8H19BN
140.06
140.161055
null
3.2
59
0
0
1
3
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
N,N'-DIMETHYLETHYLENEDIAMINE
000110-70-3
8,070
N,N'-dimethylethane-1,2-diamine
CNCCNC
InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3
KVKFRMCSXWQSNT-UHFFFAOYSA-N
C4H12N2
88.15
88.100048
-0.6
24.1
17
0
2
2
3
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TRIBUTYLVINYLSTANNANE
007486-35-3
81,998
tributyl(ethenyl)stannane
CCCC[Sn](CCCC)(CCCC)C=C
InChI=1S/3C4H9.C2H3.Sn/c3*1-3-4-2;1-2;/h3*1,3-4H2,2H3;1H,2H2;
QIWRFOJWQSSRJZ-UHFFFAOYSA-N
C14H30Sn
317.1
318.136954
null
0
130
0
0
0
10
15
null
null
1
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
1
0
ACRYLIC ACID INHIBITED WITH (+ 0.1% 4-METHOXYPHENOL) (13C3, 99%) (<5% H2O)
202326-54-3
16,217,360
(1,2,3-13C3)prop-2-enoic acid
[13CH2]=[13CH][13C](=O)O
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i1+1,2+1,3+1
NIXOWILDQLNWCW-VMIGTVKRSA-N
C3H4O2
75.041
75.031194
0.3
37.3
55
0
1
2
1
5
null
null
1
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ACRYLIC ACID INHIBITED WITH (+ 0.1% 4-METHOXYPHENOL) (1-13C3, 99%) (<5% H2O)
095387-98-7
12,999,056
(113C)prop-2-enoic acid
C=C[13C](=O)O
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/i3+1
NIXOWILDQLNWCW-LBPDFUHNSA-N
C3H4O2
73.06
73.024484
0.3
37.3
55
0
1
2
1
5
null
null
1
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
(2H)FORMIC (2)ACID
000920-42-3
123,092
deuterio deuterioformate
[2H]C(=O)O[2H]
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/i1D/hD
BDAGIHXWWSANSR-PFUFQJKNSA-N
CH2O2
48.038
48.018033
-0.2
37.3
10
0
1
2
0
3
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
2,2,3,3-TETRAFLUOROPROPYL METHACRYLATE
045102-52-1
123,515
2,2,3,3-tetrafluoropropyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC(C(F)F)(F)F
InChI=1S/C7H8F4O2/c1-4(2)5(12)13-3-7(10,11)6(8)9/h6H,1,3H2,2H3
RSVZYSKAPMBSMY-UHFFFAOYSA-N
C7H8F4O2
200.13
200.046042
2.6
26.3
213
0
0
6
5
13
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-PENTENENITRILE
013284-42-9
5,364,360
(E)-pent-2-enenitrile
CC/C=C/C#N
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+
ISBHMJZRKAFTGE-ONEGZZNKSA-N
C5H7N
81.12
81.057849
1.2
23.8
83
0
0
1
1
6
73.8 °F (NTP, 1992)
234 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
TRANS-3-PENTENENITRILE
016529-66-1
5,324,707
(E)-pent-3-enenitrile
C/C=C/CC#N
InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+
UVKXJAUUKPDDNW-NSCUHMNNSA-N
C5H7N
81.12
81.057849
1
23.8
83
0
0
1
1
6
40 °C
null
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
(3-CHLOROPROPYL)ETHOXYDIMETHYLSILANE
013508-63-9
83,538
3-chloropropyl-ethoxy-dimethylsilane
CCO[Si](C)(C)CCCCl
InChI=1S/C7H17ClOSi/c1-4-9-10(2,3)7-5-6-8/h4-7H2,1-3H3
IIFBEYQLKOBDQH-UHFFFAOYSA-N
C7H17ClOSi
180.75
180.073719
null
9.2
85
0
0
1
5
10
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
4-METHYL-1-PENTANOL
000626-89-1
12,296
4-methylpentan-1-ol
CC(C)CCCO
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
PCWGTDULNUVNBN-UHFFFAOYSA-N
C6H14O
102.17
102.104465
1.6
20.2
33
0
1
1
3
7
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ACETIC ANHYDRIDE-D6
016649-49-3
2,723,966
(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
[2H]C([2H])([2H])C(=O)OC(=O)C([2H])([2H])[2H]
InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3/i1D3,2D3
WFDIJRYMOXRFFG-WFGJKAKNSA-N
C4H6O3
108.13
108.069355
-0.1
43.4
83
0
0
3
2
7
null
null
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
(1,1-2H2)-2,2,2-TRIFLUOROETANE-1-(2H)OL
077253-67-9
2,724,851
1,1-dideuterio-1-deuteriooxy-2,2,2-trifluoroethane
[2H]C([2H])(C(F)(F)F)O[2H]
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2/i1D2,6D
RHQDFWAXVIIEBN-IDPMSXFZSA-N
C2H3F3O
103.06
103.032429
0.4
20.2
38
0
1
4
0
6
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
1
1
4-BROMO-1-BUTYNE
038771-21-0
11,073,464
4-bromobut-1-yne
C#CCCBr
InChI=1S/C4H5Br/c1-2-3-4-5/h1H,3-4H2
XLYOGWXIKVUXCL-UHFFFAOYSA-N
C4H5Br
132.99
131.95746
1.6
0
47
0
0
0
1
5
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
ACETIC ACID C-13
001563-79-7
10,153,982
acetic acid
C[13C](=O)O
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+1
QTBSBXVTEAMEQO-VQEHIDDOSA-N
C2H4O2
61.045
61.024484
-0.2
37.3
31
0
1
2
0
4
null
null
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
DI-2-PROPYNYLAMINE
006921-28-4
23,350
N-prop-2-ynylprop-2-yn-1-amine
C#CCNCC#C
InChI=1S/C6H7N/c1-3-5-7-6-4-2/h1-2,7H,5-6H2
RGSODMOUXWISAG-UHFFFAOYSA-N
C6H7N
93.13
93.057849
0
12
102
0
1
1
2
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
TRIMETHYLSILYL CHLOROSULFONATE
004353-77-9
78,059
[chlorosulfonyloxy(dimethyl)silyl]methane
C[Si](C)(C)OS(=O)(=O)Cl
InChI=1S/C3H9ClO3SSi/c1-9(2,3)7-8(4,5)6/h1-3H3
QWQONZVLXJGXHV-UHFFFAOYSA-N
C3H9ClO3SSi
188.71
187.97302
null
51.8
174
0
0
3
2
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
(TRIMETHYLSILYL)ACETONITRILE
018293-53-3
87,557
2-trimethylsilylacetonitrile
C[Si](C)(C)CC#N
InChI=1S/C5H11NSi/c1-7(2,3)5-4-6/h5H2,1-3H3
WJKMUGYQMMXILX-UHFFFAOYSA-N
C5H11NSi
113.23
113.066076
null
23.8
92
0
0
1
1
7
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2,2-DIMETHYLBUTYRYL CHLORIDE
005856-77-9
79,958
2,2-dimethylbutanoyl chloride
CCC(C)(C)C(=O)Cl
InChI=1S/C6H11ClO/c1-4-6(2,3)5(7)8/h4H2,1-3H3
LDJUYMIFFNTKOI-UHFFFAOYSA-N
C6H11ClO
134.6
134.049843
2.5
17.1
96
0
0
1
2
8
null
null
0
0
0
0
0
0
0
1
1
0
0
1
0
0
0
0
1
0
0
0
ETHENESULFONYL FLUORIDE
000677-25-8
69,612
ethenesulfonyl fluoride
C=CS(=O)(=O)F
InChI=1S/C2H3FO2S/c1-2-6(3,4)5/h2H,1H2
BYPHZHGVWNKAFC-UHFFFAOYSA-N
C2H3FO2S
110.11
109.983779
0.6
42.5
128
0
0
3
1
6
null
null
0
1
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
1
METHYL IODOACETATE
005199-50-8
6,429,536
methyl 2-iodoacetate
COC(=O)CI
InChI=1S/C3H5IO2/c1-6-3(5)2-4/h2H2,1H3
YDGMIJCIBXSCQR-UHFFFAOYSA-N
C3H5IO2
199.97
199.93343
0.8
26.3
52
0
0
2
2
6
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
N,N,N'-TRIETHYLETHYLENEDIAMINE
000105-04-4
66,040
N,N',N'-triethylethane-1,2-diamine
CCNCCN(CC)CC
InChI=1S/C8H20N2/c1-4-9-7-8-10(5-2)6-3/h9H,4-8H2,1-3H3
HDCAZTXEZQWTIJ-UHFFFAOYSA-N
C8H20N2
144.26
144.162649
0.9
15.3
60
0
1
2
6
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
2-(2-AZIDOETHOXY)ETHANOL
139115-90-5
11,400,789
2-(2-azidoethoxy)ethanol
C(COCCO)N=[N+]=[N-]
InChI=1S/C4H9N3O2/c5-7-6-1-3-9-4-2-8/h8H,1-4H2
CGJFKQFYZOARRV-UHFFFAOYSA-N
C4H9N3O2
131.13
131.069477
0.3
43.8
100
0
1
4
5
9
null
null
0
0
0
0
1
0
0
1
1
0
0
0
1
1
0
1
1
0
1
1
ISOOCTYL TRIMETHOXYSILANE, MIXTURE OF ISOMERS
088468-45-5
118,163
trimethoxy(2,4,4-trimethylpentyl)silane
CC(CC(C)(C)C)C[Si](OC)(OC)OC
InChI=1S/C11H26O3Si/c1-10(8-11(2,3)4)9-15(12-5,13-6)14-7/h10H,8-9H2,1-7H3
UWSYCPWEBZRZNJ-UHFFFAOYSA-N
C11H26O3Si
234.41
234.165121
null
27.7
165
0
0
3
7
15
null
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
2,2,2-TRIFLUORO-N-METHYL-N-(TRIFLUOROACETYL)ACETAMIDE
000685-27-8
69,635
2,2,2-trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)acetamide
CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChI=1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3
AWGBWLXGUPTXHF-UHFFFAOYSA-N
C5H3F6NO2
223.07
223.006797
1.7
37.4
228
0
0
8
0
14
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
5-HEXEN-1-AMINE
034825-70-2
533,877
hex-5-en-1-amine
C=CCCCCN
InChI=1S/C6H13N/c1-2-3-4-5-6-7/h2H,1,3-7H2
FICBXRYQMBKLJJ-UHFFFAOYSA-N
C6H13N
99.17
99.104799
1.1
26
41
0
1
1
4
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
N-ETHYLHEPTYLAMINE
066793-76-8
48,038
N-ethylheptan-1-amine
CCCCCCCNCC
InChI=1S/C9H21N/c1-3-5-6-7-8-9-10-4-2/h10H,3-9H2,1-2H3
IUZZLNVABCISOI-UHFFFAOYSA-N
C9H21N
143.27
143.1674
3
12
52
0
1
1
7
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
METHYL 2-CHLOROACRYLATE
000080-63-7
6,659
methyl 2-chloroprop-2-enoate
COC(=O)C(=C)Cl
InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3
AWJZTPWDQYFQPQ-UHFFFAOYSA-N
C4H5ClO2
120.53
119.997807
1.5
26.3
97
0
0
2
2
7
null
126 °F at 51 mmHg (EPA, 1998)
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-METHYL-, 2-PROPENYL ESTER
000096-05-9
7,274
prop-2-enyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC=C
InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3
FBCQUCJYYPMKRO-UHFFFAOYSA-N
C7H10O2
126.15
126.06808
1.7
26.3
136
0
0
2
4
9
33.9 °C
150 °C
1
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, CHLORO-, 1-METHYLETHYL ESTER
000105-48-6
7,759
propan-2-yl 2-chloroacetate
CC(C)OC(=O)CCl
InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
VODRWDBLLGYRJT-UHFFFAOYSA-N
C5H9ClO2
136.58
136.029107
1.5
26.3
80
0
0
2
3
8
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,2-PROPANEDIAMINE, N1,N1-DIMETHYL-
000108-15-6
99,027
1-N,1-N-dimethylpropane-1,2-diamine
CC(CN(C)C)N
InChI=1S/C5H14N2/c1-5(6)4-7(2)3/h5H,4,6H2,1-3H3
RRQHLOZQFPWDCA-UHFFFAOYSA-N
C5H14N2
102.18
102.115699
-0.2
29.3
43
0
1
2
2
7
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1,2-ETHANEDIAMINE, N-METHYL-
000109-81-9
8,014
N'-methylethane-1,2-diamine
CNCCN
InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3
KFIGICHILYTCJF-UHFFFAOYSA-N
C3H10N2
74.13
74.084398
-1.1
38.1
14
0
2
2
2
5
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
FORMIC ACID, HEPTYL ESTER
000112-23-2
8,169
heptyl formate
CCCCCCCOC=O
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
XEAMDSXSXYAICO-UHFFFAOYSA-N
C8H16O2
144.21
144.11503
3
26.3
71
0
0
2
7
10
null
177.00 to 178.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
1,2-ETHANEDIAMINE, N,N-BIS(1-METHYLETHYL)-
000121-05-1
8,459
N',N'-di(propan-2-yl)ethane-1,2-diamine
CC(C)N(CCN)C(C)C
InChI=1S/C8H20N2/c1-7(2)10(6-5-9)8(3)4/h7-8H,5-6,9H2,1-4H3
CURJNMSGPBXOGK-UHFFFAOYSA-N
C8H20N2
144.26
144.162649
0.9
29.3
71
0
1
2
4
10
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANAMINE, 2,2-DIMETHOXY-N-METHYL-
000122-07-6
8,503
2,2-dimethoxy-N-methylethanamine
CNCC(OC)OC
InChI=1S/C5H13NO2/c1-6-4-5(7-2)8-3/h5-6H,4H2,1-3H3
HUMIEJNVCICTPJ-UHFFFAOYSA-N
C5H13NO2
119.16
119.094629
-0.3
30.5
45
0
1
3
4
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-PROPANOL, 1-CHLORO-
000127-00-4
31,370
1-chloropropan-2-ol
CC(CCl)O
InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
YYTSGNJTASLUOY-UHFFFAOYSA-N
C3H7ClO
94.54
94.018543
0.6
20.2
22
0
1
1
1
5
125 °F (NTP, 1992)
259 to 261 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, 2,2,2-TRIFLUORO-, SODIUM SALT
000420-87-1
23,677,971
sodium 2,2,2-trifluoroethanolate
C(C(F)(F)F)[O-].[Na+]
InChI=1S/C2H2F3O.Na/c3-2(4,5)1-6;/h1H2;/q-1;+1
MSGMXYUAWZYTFC-UHFFFAOYSA-N
C2H2F3NaO
122.02
121.995544
null
23.1
42
0
0
4
0
7
null
null
0
1
1
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
0
0
ETHANOL, 2,2,2-TRIFLUORO-1-METHOXY-
000431-46-9
9,892
2,2,2-trifluoro-1-methoxyethanol
COC(C(F)(F)F)O
InChI=1S/C3H5F3O2/c1-8-2(7)3(4,5)6/h2,7H,1H3
GWTBCUWZAVMAQV-UHFFFAOYSA-N
C3H5F3O2
130.07
130.024164
0.7
29.5
69
0
1
5
1
8
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ACETIC ACID, FLUORO-, ETHYL ESTER
000459-72-3
9,988
ethyl 2-fluoroacetate
CCOC(=O)CF
InChI=1S/C4H7FO2/c1-2-7-4(6)3-5/h2-3H2,1H3
VCYZVXRKYPKDQB-UHFFFAOYSA-N
C4H7FO2
106.1
106.043008
0.9
26.3
62
0
0
3
3
7
null
121.6 °C @ 758 MM HG
1
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2,4-HEPTANEDIONE, 1,1,1-TRIFLUORO-6-METHYL-
000461-92-7
68,038
1,1,1-trifluoro-6-methylheptane-2,4-dione
CC(C)CC(=O)CC(=O)C(F)(F)F
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
XWBVTGFPQXBNOZ-UHFFFAOYSA-N
C8H11F3O2
196.17
196.071114
2.2
34.1
206
0
0
5
4
13
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
5-HEPTEN-2-AMINE, N,6-DIMETHYL-
000503-01-5
22,297
N,6-dimethylhept-5-en-2-amine
CC(CCC=C(C)C)NC
InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
XVQUOJBERHHONY-UHFFFAOYSA-N
C9H19N
141.25
141.15175
2.5
12
101
0
1
1
4
10
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, 2-CHLORO-, ACETATE
000542-58-5
10,959
2-chloroethyl acetate
CC(=O)OCCCl
InChI=1S/C4H7ClO2/c1-4(6)7-3-2-5/h2-3H2,1H3
VIRWKAJWTKAIMA-UHFFFAOYSA-N
C4H7ClO2
122.55
122.013457
0.7
26.3
62
0
0
2
3
7
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2-HEPTANAMINE, 6-METHYL-
000543-82-8
10,982
6-methylheptan-2-amine
CC(C)CCCC(C)N
InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3
QNIVIMYXGGFTAK-UHFFFAOYSA-N
C8H19N
129.24
129.15175
2.3
26
59
0
1
1
4
9
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-BUTANAMINE, 3-METHYL-N-(3-METHYLBUTYL)-
000544-00-3
10,988
3-methyl-N-(3-methylbutyl)butan-1-amine
CC(C)CCNCCC(C)C
InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3
SPVVMXMTSODFPU-UHFFFAOYSA-N
C10H23N
157.3
157.18305
3.2
12
66
0
1
1
6
11
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
3-PENTEN-2-ONE, 3-METHYL-
000565-62-8
79,048
3-methylpent-3-en-2-one
CC=C(C)C(=O)C
InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3
ZAMCMCQRTZKGDX-UHFFFAOYSA-N
C6H10O
98.14
98.073165
1.1
17.1
101
0
0
1
1
7
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-PENTENAL, 2-METHYL-
000623-36-9
12,177
2-methylpent-2-enal
CCC=C(C)C=O
InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3
IDEYZABHVQLHAF-UHFFFAOYSA-N
C6H10O
98.14
98.073165
1.4
17.1
82
0
0
1
2
7
null
null
0
0
1
0
0
0
1
1
1
0
0
0
0
0
0
0
0
1
0
0
BUTANENITRILE, 3-METHYL-
000625-28-5
12,244
3-methylbutanenitrile
CC(C)CC#N
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
QHDRKFYEGYYIIK-UHFFFAOYSA-N
C5H9N
83.13
83.073499
1.1
23.8
65
0
0
1
1
6
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-OCTANOL, 2-METHYL-
000628-44-4
69,406
2-methyloctan-2-ol
CCCCCCC(C)(C)O
InChI=1S/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3
KBCNUEXDHWDIFX-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3
20.2
76
0
1
1
5
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
PENTANOYL CHLORIDE
000638-29-9
61,186
pentanoyl chloride
CCCCC(=O)Cl
InChI=1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
XGISHOFUAFNYQF-UHFFFAOYSA-N
C5H9ClO
120.58
120.034193
2.4
17.1
61
0
0
1
3
7
null
null
0
0
1
0
0
0
1
1
1
0
0
1
0
0
0
0
1
0
0
0
CARBONOCHLORIDIC ACID, PENTYL ESTER
000638-41-5
69,489
pentyl carbonochloridate
CCCCCOC(=O)Cl
InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
XHRRYUDVWPPWIP-UHFFFAOYSA-N
C6H11ClO2
150.6
150.044757
3
26.3
83
0
0
2
5
9
null
null
0
0
1
1
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
PHOSPHONOUS DICHLORIDE, METHYL-
000676-83-5
61,194
dichloro(methyl)phosphane
CP(Cl)Cl
InChI=1S/CH3Cl2P/c1-4(2)3/h1H3
CDPKWOKGVUHZFR-UHFFFAOYSA-N
CH3Cl2P
116.91
115.934943
1.5
0
13
0
0
0
0
4
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-PROPENYL ESTER
000999-55-3
13,835
prop-2-enyl prop-2-enoate
C=CCOC(=O)C=C
InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h3-4H,1-2,5H2
QTECDUFMBMSHKR-UHFFFAOYSA-N
C6H8O2
112.13
112.05243
1.4
26.3
105
0
0
2
4
8
less than 69 °F (NTP, 1992)
252 to 255 °F at 760 mmHg (NTP, 1992)
0
1
1
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
SILANE, BROMOTRIETHYL-
001112-48-7
70,680
bromo(triethyl)silane
CC[Si](CC)(CC)Br
InChI=1S/C6H15BrSi/c1-4-8(7,5-2)6-3/h4-6H2,1-3H3
UCKORWKZRPKRQE-UHFFFAOYSA-N
C6H15BrSi
195.17
194.01264
null
0
51
0
0
0
3
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
SILANE, TRICHLORO(DICHLOROMETHYL)-
001558-24-3
73,786
trichloro(dichloromethyl)silane
C([Si](Cl)(Cl)Cl)(Cl)Cl
InChI=1S/CHCl5Si/c2-1(3)7(4,5)6/h1H
LQUJCRPJNSUWKY-UHFFFAOYSA-N
CHCl5Si
218.4
217.826065
null
0
53
0
0
0
0
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
SILANE, DICHLORO(DICHLOROMETHYL)METHYL-
001558-31-2
73,787
dichloro-(dichloromethyl)-methylsilane
C[Si](C(Cl)Cl)(Cl)Cl
InChI=1S/C2H4Cl4Si/c1-7(5,6)2(3)4/h2H,1H3
XMNYHTVOHRUIEH-UHFFFAOYSA-N
C2H4Cl4Si
197.9
197.880687
null
0
60
0
0
0
1
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-METHOXY-1-PROPANOL
001589-47-5
14,846
2-methoxypropan-1-ol
CC(CO)OC
InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3
YTTFFPATQICAQN-UHFFFAOYSA-N
C4H10O2
90.12
90.06808
-0.2
29.5
28
0
1
2
2
6
33 °C
130 °C
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
0
1
SILANE, DICHLORODIETHYL-
001719-53-5
15,589
dichloro(diethyl)silane
CC[Si](CC)(Cl)Cl
InChI=1S/C4H10Cl2Si/c1-3-7(5,6)4-2/h3-4H2,1-2H3
BYLOHCRAPOSXLY-UHFFFAOYSA-N
C4H10Cl2Si
157.11
155.992882
null
0
47
0
0
0
2
7
75.2 °F (NTP, 1992)
262 to 266 °F at 760 mmHg (decomposes) (NTP, 1992)
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
1,9-DECADIYNE
001720-38-3
74,400
deca-1,9-diyne
C#CCCCCCCC#C
InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2
ILVDYAGPHFWNQI-UHFFFAOYSA-N
C10H14
134.22
134.10955
3.5
0
127
0
0
0
5
10
null
null
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANE, 1-CHLORO-2-ISOCYANATO-
001943-83-5
16,035
1-chloro-2-isocyanatoethane
C(CCl)N=C=O
InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
BCMYXYHEMGPZJN-UHFFFAOYSA-N
C3H4ClNO
105.52
104.998141
1.6
29.4
67
0
0
2
2
6
null
null
0
0
1
1
0
0
0
1
1
0
0
0
0
0
1
0
1
0
0
1
HEXANE, 1,2-DICHLORO-
002162-92-7
16,550
1,2-dichlorohexane
CCCCC(CCl)Cl
InChI=1S/C6H12Cl2/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3
ZHFXSKJYCSWRJA-UHFFFAOYSA-N
C6H12Cl2
155.06
154.031606
3.3
0
45
0
0
0
4
8
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
SILANE, (CHLOROMETHYL)DIETHOXYMETHYL-
002212-10-4
16,650
chloromethyl-diethoxy-methylsilane
CCO[Si](C)(CCl)OCC
InChI=1S/C6H15ClO2Si/c1-4-8-10(3,6-7)9-5-2/h4-6H2,1-3H3
XGLLBUISUZEUMW-UHFFFAOYSA-N
C6H15ClO2Si
182.72
182.052984
null
18.5
83
0
0
2
5
10
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-PROPENE, 3,3,3-TRICHLORO-
002233-00-3
16,690
3,3,3-trichloroprop-1-ene
C=CC(Cl)(Cl)Cl
InChI=1S/C3H3Cl3/c1-2-3(4,5)6/h2H,1H2
VKEIPALYOJMDAC-UHFFFAOYSA-N
C3H3Cl3
145.41
143.930033
2.7
0
51
0
0
0
0
6
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-BUTANOL, SODIUM SALT
002372-45-4
23,669,364
sodium butan-1-olate
CCCC[O-].[Na+]
InChI=1S/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
SYXYWTXQFUUWLP-UHFFFAOYSA-N
C4H9NaO
96.1
96.055109
null
23.1
17
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
0
BUTANEDIOIC ACID, SULFO-, 1,4-BIS(1,3-DIMETHYLBUTYL) ESTER, SODIUM SALT
002373-38-8
23,676,187
sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxobutane-2-sulfonate
CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)[O-].[Na+]
InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1
BTJYKXPSPBJJDQ-UHFFFAOYSA-M
C16H29NaO7S
388.5
388.153169
null
118
511
0
0
7
12
25
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
ACETIC ACID, CHLORO-, ETHENYL ESTER
002549-51-1
82,156
ethenyl 2-chloroacetate
C=COC(=O)CCl
InChI=1S/C4H5ClO2/c1-2-7-4(6)3-5/h2H,1,3H2
XJELOQYISYPGDX-UHFFFAOYSA-N
C4H5ClO2
120.53
119.997807
1.2
26.3
79
0
0
2
3
7
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINE, 3-(1-METHYLETHOXY)-
002906-12-9
76,194
3-propan-2-yloxypropan-1-amine
CC(C)OCCCN
InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3
VHYUNSUGCNKWSO-UHFFFAOYSA-N
C6H15NO
117.19
117.115364
0.3
35.3
45
0
1
2
4
8
null
null
0
0
0
1
0
0
1
1
1
0
0
0
0
0
0
0
1
1
0
1
ACETONITRILE, (DIETHYLAMINO)-
003010-02-4
44,983
2-(diethylamino)acetonitrile
CCN(CC)CC#N
InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
LVPZSMIBSMMLPI-UHFFFAOYSA-N
C6H12N2
112.17
112.100048
0.8
27
85
0
0
2
3
8
null
null
0
1
1
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
Acetonitrile, dichloro-
003018-12-0
18,177
2,2-dichloroacetonitrile
C(#N)C(Cl)Cl
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
STZZWJCGRKXEFF-UHFFFAOYSA-N
C2HCl2N
109.94
108.948604
1.3
23.8
59
0
0
1
0
5
greater than 212 °F (NTP, 1992)
234 to 235 °F at 760 mmHg (decomposes) (NTP, 1992)
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1,3-PROPANEDIAMINE, N-(1-METHYLETHYL)-
003360-16-5
76,888
N'-propan-2-ylpropane-1,3-diamine
CC(C)NCCCN
InChI=1S/C6H16N2/c1-6(2)8-5-3-4-7/h6,8H,3-5,7H2,1-2H3
KFDIDIIKNMZLRZ-UHFFFAOYSA-N
C6H16N2
116.2
116.131349
0
38.1
43
0
2
2
4
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1-BUTANAMINE, N-BUTYL-N-METHYL-
003405-45-6
18,855
N-butyl-N-methylbutan-1-amine
CCCCN(C)CCCC
InChI=1S/C9H21N/c1-4-6-8-10(3)9-7-5-2/h4-9H2,1-3H3
MTHFROHDIWGWFD-UHFFFAOYSA-N
C9H21N
143.27
143.1674
3
3.2
53
0
0
1
6
10
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
HYDROPEROXIDE, 1,1-DIMETHYLPROPYL
003425-61-4
76,962
2-hydroperoxy-2-methylbutane
CCC(C)(C)OO
InChI=1S/C5H12O2/c1-4-5(2,3)7-6/h6H,4H2,1-3H3
XRXANEMIFVRKLN-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
1.1
29.5
50
0
1
2
2
7
null
null
0
1
1
1
0
0
1
1
1
0
0
0
1
0
0
1
1
1
0
0
1-HEPTEN-4-OL
003521-91-3
19,040
hept-1-en-4-ol
CCCC(CC=C)O
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,7-8H,1,4-6H2,2H3
AQTUHJABKZECGA-UHFFFAOYSA-N
C7H14O
114.19
114.104465
2
20.2
59
0
1
1
4
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
SILANE, DICHLORODI-2-PROPENYL-
003651-23-8
19,288
dichloro-bis(prop-2-enyl)silane
C=CC[Si](CC=C)(Cl)Cl
InChI=1S/C6H10Cl2Si/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2
VTEHVUWHCBXMPI-UHFFFAOYSA-N
C6H10Cl2Si
181.13
179.992882
null
0
97
0
0
0
4
9
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ETHANE, 1-(CHLOROMETHOXY)-2-METHOXY-
003970-21-6
77,590
1-(chloromethoxy)-2-methoxyethane
COCCOCCl
InChI=1S/C4H9ClO2/c1-6-2-3-7-4-5/h2-4H2,1H3
BIAAQBNMRITRDV-UHFFFAOYSA-N
C4H9ClO2
124.56
124.029107
0.6
18.5
32
0
0
2
4
7
null
null
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
1
0
0
1
DISILANE, 1,2-DICHLORO-1,1,2,2-TETRAMETHYL-
004342-61-4
78,045
chloro-[chloro(dimethyl)silyl]-dimethylsilane
C[Si](C)([Si](C)(C)Cl)Cl
InChI=1S/C4H12Cl2Si2/c1-7(2,5)8(3,4)6/h1-4H3
SFAZXBAPWCPIER-UHFFFAOYSA-N
C4H12Cl2Si2
187.21
185.985459
null
0
78
0
0
0
1
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ETHANOL, 2-(2-METHYLPROPOXY)-
004439-24-1
521,158
2-(2-methylpropoxy)ethanol
CC(C)COCCO
InChI=1S/C6H14O2/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3
HHAPGMVKBLELOE-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.7
29.5
43
0
1
2
4
8
null
null
0
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
1
0
DISILANE, 1,1,2,2-TETRACHLORO-1,2-DIMETHYL-
004518-98-3
78,276
dichloro-[dichloro(methyl)silyl]-methylsilane
C[Si]([Si](C)(Cl)Cl)(Cl)Cl
InChI=1S/C2H6Cl4Si2/c1-7(3,4)8(2,5)6/h1-2H3
JTBAMRDUGCDKMS-UHFFFAOYSA-N
C2H6Cl4Si2
228
227.873264
null
0
78
0
0
0
1
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1-BUTANAMINE, N-BUTYLIDENE-
004853-56-9
94,840
N-butylbutan-1-imine
CCCCN=CCCC
InChI=1S/C8H17N/c1-3-5-7-9-8-6-4-2/h7H,3-6,8H2,1-2H3
GMYLJUMIAPOWOO-UHFFFAOYSA-N
C8H17N
127.23
127.1361
1.9
12.4
67
0
0
1
5
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 2-BROMO-, METHYL ESTER
005445-17-0
95,576
methyl 2-bromopropanoate
CC(C(=O)OC)Br
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
ACEONLNNWKIPTM-UHFFFAOYSA-N
C4H7BrO2
167
165.96294
1.3
26.3
72
0
0
2
2
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
HYDROPEROXIDE, 1,1,3,3-TETRAMETHYLBUTYL
005809-08-5
79,877
2-hydroperoxy-2,4,4-trimethylpentane
CC(C)(C)CC(C)(C)OO
InChI=1S/C8H18O2/c1-7(2,3)6-8(4,5)10-9/h9H,6H2,1-5H3
MIRQGKQPLPBZQM-UHFFFAOYSA-N
C8H18O2
146.23
146.13068
2.3
29.5
100
0
1
2
3
10
null
null
0
0
1
1
0
0
1
1
1
0
0
0
1
0
0
1
1
1
0
0
2-PROPANONE, 1-METHOXY-
005878-19-3
22,172
1-methoxypropan-2-one
CC(=O)COC
InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
CUZLJOLBIRPEFB-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
-0.2
26.3
49
0
0
2
2
6
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINE, 3-ETHOXY-
006291-85-6
22,720
3-ethoxypropan-1-amine
CCOCCCN
InChI=1S/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3
SOYBEXQHNURCGE-UHFFFAOYSA-N
C5H13NO
103.16
103.099714
-0.1
35.3
31
0
1
2
4
7
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1-PROPANOL, 2-(DIMETHYLAMINO)-2-METHYL-
007005-47-2
23,435
2-(dimethylamino)-2-methylpropan-1-ol
CC(C)(CO)N(C)C
InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3
XRIBIDPMFSLGFS-UHFFFAOYSA-N
C6H15NO
117.19
117.115364
0.2
23.5
68
0
1
2
2
8
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
HEXANOIC ACID, 2-ETHYL-, IRON(3+) SALT
007321-53-1
110,963
tris(2-ethylhexanoate);iron(3+)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Fe+3]
InChI=1S/3C8H16O2.Fe/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
ULUYRVWYCIOFRV-UHFFFAOYSA-K
C24H45FeO6
485.5
485.25655
null
120
93
0
0
6
12
31
null
null
0
0
0
0
1
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1-PROPANOL, 2-METHYL-, TITANIUM(4+) SALT
007425-80-1
165,601
tetrakis(2-methylpropan-1-olate);titanium(4+)
CC(C)C[O-].CC(C)C[O-].CC(C)C[O-].CC(C)C[O-].[Ti+4]
InChI=1S/4C4H9O.Ti/c4*1-4(2)3-5;/h4*4H,3H2,1-2H3;/q4*-1;+4
QUVMSYUGOKEMPX-UHFFFAOYSA-N
C16H36O4Ti
340.32
340.2093
null
92.2
17
0
0
4
4
21
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ACETAMIDE, N-METHYL-N-(TRIMETHYLSILYL)-
007449-74-3
81,953
N-methyl-N-trimethylsilylacetamide
CC(=O)N(C)[Si](C)(C)C
InChI=1S/C6H15NOSi/c1-6(8)7(2)9(3,4)5/h1-5H3
QHUOBLDKFGCVCG-UHFFFAOYSA-N
C6H15NOSi
145.27
145.092291
null
20.3
117
0
0
1
1
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
0
1
2-PROPANAMINE, 2-METHYL-N-(1-METHYLETHYL)-
007515-80-2
82,023
2-methyl-N-propan-2-ylpropan-2-amine
CC(C)NC(C)(C)C
InChI=1S/C7H17N/c1-6(2)8-7(3,4)5/h6,8H,1-5H3
ZWXQPERWRDHCMZ-UHFFFAOYSA-N
C7H17N
115.22
115.1361
1.6
12
59
0
1
1
2
8
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
SILANE, BUTYLTRICHLORO-
007521-80-4
24,142
butyl(trichloro)silane
CCCC[Si](Cl)(Cl)Cl
InChI=1S/C4H9Cl3Si/c1-2-3-4-8(5,6)7/h2-4H2,1H3
FQEKAFQSVPLXON-UHFFFAOYSA-N
C4H9Cl3Si
191.55
189.95391
null
0
58
0
0
0
2
8
126 °F (USCG, 1999)
288 °F at 760 mmHg (USCG, 1999)
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
SILANAMINE, 1-ETHENYL-N-(ETHENYLDIMETHYLSILYL)-1,1-DIMETHYL-
007691-02-3
82,126
[[[ethenyl(dimethyl)silyl]amino]-dimethylsilyl]ethene
C[Si](C)(C=C)N[Si](C)(C)C=C
InChI=1S/C8H19NSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-9H,1-2H2,3-6H3
WYUIWUCVZCRTRH-UHFFFAOYSA-N
C8H19NSi2
185.41
185.105603
null
12
143
0
1
1
4
11
null
null
0
1
1
1
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0