Datasets:
Anonymous-07
/
SafeChem

Dataset card Data Studio Files
xet
 Community
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
PHOSPHONOUS ACID, METHYL-, DIETHYL ESTER
015715-41-0
85,063
diethoxy(methyl)phosphane
CCOP(C)OCC
InChI=1S/C5H13O2P/c1-4-6-8(3)7-5-2/h4-5H2,1-3H3
NSSMTQDEWVTEKN-UHFFFAOYSA-N
C5H13O2P
136.13
136.065317
0.8
18.5
43
0
0
2
4
8
null
null
0
1
1
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 2,2-DICHLORO-, METHYL ESTER
017640-02-7
87,207
methyl 2,2-dichloropropanoate
CC(C(=O)OC)(Cl)Cl
InChI=1S/C4H6Cl2O2/c1-4(5,6)3(7)8-2/h1-2H3
RDYUJBOUMXIDPY-UHFFFAOYSA-N
C4H6Cl2O2
156.99
155.974485
1.7
26.3
100
0
0
2
2
8
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
VANADIUM, TRIS(2-METHYL-1-PROPANOLATO)OXO-, (T-4)-
019120-62-8
29,434
tris(2-methylpropan-1-ol);oxovanadium
CC(C)CO.CC(C)CO.CC(C)CO.O=[V]
InChI=1S/3C4H10O.O.V/c3*1-4(2)3-5;;/h3*4-5H,3H2,1-2H3;;
CZMNFHBVFGQLCG-UHFFFAOYSA-N
C12H30O4V
289.31
289.158367
null
77.8
89
0
3
4
3
17
null
null
0
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
ACETONITRILE, (ETHYLAMINO)-
024426-40-2
90,498
2-(ethylamino)acetonitrile
CCNCC#N
InChI=1S/C4H8N2/c1-2-6-4-3-5/h6H,2,4H2,1H3
VXAOLDZFARINGE-UHFFFAOYSA-N
C4H8N2
84.12
84.068748
-0.1
35.8
59
0
1
2
2
6
null
null
0
1
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
ISONONANAMINE
027775-00-4
119,716
7-methyloctan-1-amine
CC(C)CCCCCCN
InChI=1S/C9H21N/c1-9(2)7-5-3-4-6-8-10/h9H,3-8,10H2,1-2H3
DZDVMKLYUKZMKK-UHFFFAOYSA-N
C9H21N
143.27
143.1674
3.4
26
59
0
1
1
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-METHOXYPROPYL-1-ACETATE
070657-70-4
51,132
2-methoxypropyl acetate
CC(COC(=O)C)OC
InChI=1S/C6H12O3/c1-5(8-3)4-9-6(2)7/h5H,4H2,1-3H3
BTZVKSVLFLRBRE-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.4
35.5
90
0
0
3
4
9
77 °F
null
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
1
1,1-DICHLORO-2-PROPANONE
000513-88-2
10,567
1,1-dichloropropan-2-one
CC(=O)C(Cl)Cl
InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3
CSVFWMMPUJDVKH-UHFFFAOYSA-N
C3H4Cl2O
126.97
125.96392
1.3
17.1
59
0
0
1
1
6
null
120 °C
1
0
0
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
0
2-METHYLOCTANE
003221-61-2
18,591
2-methyloctane
CCCCCCC(C)C
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3
ZUBZATZOEPUUQF-UHFFFAOYSA-N
C9H20
128.25
128.156501
4.8
0
46
0
0
0
5
9
null
143.20 °C. @ 760.00 mm Hg
1
0
0
0
1
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3-TETRAFLUORO-3-(TRIFLUOROMETHOXY)PROPIONIC ACID
000377-73-1
120,228
2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
C(=O)(C(C(OC(F)(F)F)(F)F)(F)F)O
InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)
AGIMOOYNBDLMJV-UHFFFAOYSA-N
C4HF7O3
230.04
229.981391
2.3
46.5
232
0
1
10
3
14
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
DECENE, HYDROFORMYLATION PRODUCTS
068516-18-7
5,364,559
(E)-dec-2-ene
CCCCCCC/C=C/C
InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3,5H,4,6-10H2,1-2H3/b5-3+
YKNMBTZOEVIJCM-HWKANZROSA-N
C10H20
140.27
140.156501
5.4
0
72
0
0
0
6
10
null
null
1
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
N-HEXYL BROMIDE
000111-25-1
8,101
1-bromohexane
CCCCCCBr
InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
MNDIARAMWBIKFW-UHFFFAOYSA-N
C6H13Br
165.07
164.02006
3.8
0
27
0
0
0
4
7
null
null
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
1-IODOPROPANE
000107-08-4
33,643
1-iodopropane
CCCI
InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3
PVWOIHVRPOBWPI-UHFFFAOYSA-N
C3H7I
169.99
169.95925
2.6
0
7
0
0
0
1
4
null
null
0
0
1
1
0
0
1
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHYL BUTYRATE
000105-54-4
7,762
ethyl butanoate
CCCC(=O)OCC
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
OBNCKNCVKJNDBV-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
1.3
26.3
68
0
0
2
4
8
75 °F (USCG, 1999)
250 °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
0
TRIETHYL PHOSPHITE
000122-52-1
31,215
triethyl phosphite
CCOP(OCC)OCC
InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3
BDZBKCUKTQZUTL-UHFFFAOYSA-N
C6H15O3P
166.16
166.075881
1.2
27.7
55
0
0
3
6
10
115 °F (USCG, 1999)
311 °F at 760 mmHg (USCG, 1999)
0
0
1
1
0
0
1
1
1
0
0
0
0
0
0
0
1
1
0
1
2-METHYL-2-PENTANOL
000590-36-3
11,543
2-methylpentan-2-ol
CCCC(C)(C)O
InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3
WFRBDWRZVBPBDO-UHFFFAOYSA-N
C6H14O
102.17
102.104465
1.4
20.2
48
0
1
1
2
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
HEXANAL
000066-25-1
6,184
hexanal
CCCCCC=O
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
JARKCYVAAOWBJS-UHFFFAOYSA-N
C6H12O
100.16
100.088815
1.8
17.1
41
0
0
1
4
7
90 °F (USCG, 1999)
262 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
SEC-BUTYL SULFIDE
000626-26-6
522,065
2-butan-2-ylsulfanylbutane
CCC(C)SC(C)CC
InChI=1S/C8H18S/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3
IEBAOPMEYUWQPD-UHFFFAOYSA-N
C8H18S
146.3
146.112922
3.5
25.3
53
0
0
1
4
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TERT-BUTYL SULFIDE
000107-47-1
7,872
2-tert-butylsulfanyl-2-methylpropane
CC(C)(C)SC(C)(C)C
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
LNMBCRKRCIMQLW-UHFFFAOYSA-N
C8H18S
146.3
146.112922
2.8
25.3
69
0
0
1
2
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TITANIUM ETHOXIDE
003087-36-3
76,524
ethanolate;titanium(4+)
CC[O-].CC[O-].CC[O-].CC[O-].[Ti+4]
InChI=1S/4C2H5O.Ti/c4*1-2-3;/h4*2H2,1H3;/q4*-1;+4
JMXKSZRRTHPKDL-UHFFFAOYSA-N
C8H20O4Ti
228.11
228.0841
null
92.2
2
0
0
4
0
13
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
N-METHYL-N-(TRIMETHYLSILYL)TRIFLUOROACETAMIDE
024589-78-4
32,510
2,2,2-trifluoro-N-methyl-N-trimethylsilylacetamide
CN(C(=O)C(F)(F)F)[Si](C)(C)C
InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3
MSPCIZMDDUQPGJ-UHFFFAOYSA-N
C6H12F3NOSi
199.25
199.064025
null
20.3
184
0
0
4
1
12
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
TRIISOPROPYLSILANE
006485-79-6
6,327,611
null
CC(C)[Si](C(C)C)C(C)C
InChI=1S/C9H21Si/c1-7(2)10(8(3)4)9(5)6/h7-9H,1-6H3
ZGYICYBLPGRURT-UHFFFAOYSA-N
C9H21Si
157.35
157.141252
null
0
65
0
0
0
3
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-ETHOXY-2-PROPYLACETATE
054839-24-6
171,378
1-ethoxypropan-2-yl acetate
CCOCC(C)OC(=O)C
InChI=1S/C7H14O3/c1-4-9-5-6(2)10-7(3)8/h6H,4-5H2,1-3H3
LIPRQQHINVWJCH-UHFFFAOYSA-N
C7H14O3
146.18
146.094294
0.8
35.5
101
0
0
3
5
10
53 °C c.c.
160 °C
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
TRANS-1-METHOXY-3-(TRIMETHYLSILYLOXY)-1,3-BUTADIENE
054125-02-9
5,366,448
[(3E)-4-methoxybuta-1,3-dien-2-yl]oxy-trimethylsilane
CO/C=C/C(=C)O[Si](C)(C)C
InChI=1S/C8H16O2Si/c1-8(6-7-9-2)10-11(3,4)5/h6-7H,1H2,2-5H3/b7-6+
SHALBPKEGDBVKK-VOTSOKGWSA-N
C8H16O2Si
172.3
172.091956
null
18.5
156
0
0
2
4
11
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
ISOBUTYL ISOBUTYRATE
000097-85-8
7,351
2-methylpropyl 2-methylpropanoate
CC(C)COC(=O)C(C)C
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
RXGUIWHIADMCFC-UHFFFAOYSA-N
C8H16O2
144.21
144.11503
2.5
26.3
106
0
0
2
4
10
99 °F (USCG, 1999)
299.7 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
TERT-BUTYL METHACRYLATE
000585-07-9
11,448
tert-butyl 2-methylprop-2-enoate
CC(=C)C(=O)OC(C)(C)C
InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3
SJMYWORNLPSJQO-UHFFFAOYSA-N
C8H14O2
142.2
142.09938
2.5
26.3
151
0
0
2
3
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-BROMOHEPTANE
001974-04-5
16,090
2-bromoheptane
CCCCCC(C)Br
InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
HLAUCEOFCOXKNF-UHFFFAOYSA-N
C7H15Br
179.1
178.03571
3.8
0
43
0
0
0
4
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
3-BROMO-1,1,1-TRIFLUORO-2-PROPANOL
000431-34-5
220,632
3-bromo-1,1,1-trifluoropropan-2-ol
C(C(C(F)(F)F)O)Br
InChI=1S/C3H4BrF3O/c4-1-2(8)3(5,6)7/h2,8H,1H2
VBHIIZIQRDVGDH-UHFFFAOYSA-N
C3H4BrF3O
192.96
191.93976
1.5
20.2
71
0
1
4
1
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHYLENE GLYCOL VINYL ETHER
000764-48-7
12,995
2-ethenoxyethanol
C=COCCO
InChI=1S/C4H8O2/c1-2-6-4-3-5/h2,5H,1,3-4H2
VUIWJRYTWUGOOF-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
0.1
29.5
34
0
1
2
3
6
null
141.6 °C
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
BROMOACETALDEHYDE DIMETHYL ACETAL
007252-83-7
81,672
2-bromo-1,1-dimethoxyethane
COC(CBr)OC
InChI=1S/C4H9BrO2/c1-6-4(3-5)7-2/h4H,3H2,1-2H3
FUSFWUFSEJXMRQ-UHFFFAOYSA-N
C4H9BrO2
169.02
167.97859
0.9
18.5
36
0
0
2
3
7
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-HYDROXY-2-PROPANONE
000116-09-6
8,299
1-hydroxypropan-2-one
CC(=O)CO
InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
XLSMFKSTNGKWQX-UHFFFAOYSA-N
C3H6O2
74.08
74.036779
-0.7
37.3
40
0
1
2
1
5
null
145.00 to 146.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
1,2,2-TRICHLORO-1,1-DIFLUOROETHANE
000354-21-2
9,630
1,2,2-trichloro-1,1-difluoroethane
C(C(F)(F)Cl)(Cl)Cl
InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H
FQAMAOOEZDRHHB-UHFFFAOYSA-N
C2HCl3F2
169.38
167.911189
2.9
0
62
0
0
2
1
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-METHYL-1-PENTANOL
000589-35-5
11,508
3-methylpentan-1-ol
CCC(C)CCO
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
IWTBVKIGCDZRPL-UHFFFAOYSA-N
C6H14O
102.17
102.104465
1.8
20.2
35
0
1
1
3
7
null
151.00 to 152.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
CIS-HEX-3-EN-1-OL
000928-96-1
5,281,167
(Z)-hex-3-en-1-ol
CC/C=C\CCO
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
UFLHIIWVXFIJGU-ARJAWSKDSA-N
C6H12O
100.16
100.088815
1.3
20.2
48
0
1
1
3
7
Flash Point: 130 °F/ 54 °C/closed cup/
156-157 °C
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
2-METHYL-2-PROPENOIC ACID, 2-PROPYN-1-YL ESTER
013861-22-8
83,778
prop-2-ynyl 2-methylprop-2-enoate
CC(=C)C(=O)OCC#C
InChI=1S/C7H8O2/c1-4-5-9-7(8)6(2)3/h1H,2,5H2,3H3
PZAWASVJOPLHCJ-UHFFFAOYSA-N
C7H8O2
124.14
124.05243
1.2
26.3
171
0
0
2
3
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, GERMANIUM(4+) SALT
014165-55-0
86,019,828
ethanolate;germanium(4+)
CC[O-].CC[O-].CC[O-].CC[O-].[Ge+4]
InChI=1S/4C2H5O.Ge/c4*1-2-3;/h4*2H2,1H3;/q4*-1;+4
CTCOPPBXAFHGRB-UHFFFAOYSA-N
C8H20GeO4
252.87
254.057337
null
92.2
2
0
0
4
0
13
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
CARBONIC ACID, DI-2-PROPENYL ESTER
015022-08-9
84,764
bis(prop-2-enyl) carbonate
C=CCOC(=O)OCC=C
InChI=1S/C7H10O3/c1-3-5-9-7(8)10-6-4-2/h3-4H,1-2,5-6H2
JKJWYKGYGWOAHT-UHFFFAOYSA-N
C7H10O3
142.15
142.062994
1.8
35.5
115
0
0
3
6
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
METHYL ALPHA-BROMOISOBUTYRATE
023426-63-3
90,097
methyl 2-bromo-2-methylpropanoate
CC(C)(C(=O)OC)Br
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
PQUSVJVVRXWKDG-UHFFFAOYSA-N
C5H9BrO2
181.03
179.97859
1.5
26.3
98
0
0
2
2
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
BUTANOIC ACID, PROPYL ESTER
000105-66-8
7,770
propyl butanoate
CCCC(=O)OCCC
InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
HUAZGNHGCJGYNP-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
1.8
26.3
79
0
0
2
5
9
null
142.00 to 143.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1-BUTANOL, 3-METHYL-, PROPANOATE
000105-68-0
7,772
3-methylbutyl propanoate
CCC(=O)OCCC(C)C
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
XAOGXQMKWQFZEM-UHFFFAOYSA-N
C8H16O2
144.21
144.11503
2.5
26.3
97
0
0
2
5
10
null
159.00 to 161.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1,2-ETHANEDIAMINE, N-PROPYL-
000111-39-7
66,073
N'-propylethane-1,2-diamine
CCCNCCN
InChI=1S/C5H14N2/c1-2-4-7-5-3-6/h7H,2-6H2,1H3
CFNHVUGPXZUTRR-UHFFFAOYSA-N
C5H14N2
102.18
102.115699
-0.3
38.1
29
0
2
2
4
7
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
1
ETHANOL, 1-ETHOXY-2,2,2-TRIFLUORO-
000433-27-2
9,897
1-ethoxy-2,2,2-trifluoroethanol
CCOC(C(F)(F)F)O
InChI=1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
KLXJPQNHFFMLIG-UHFFFAOYSA-N
C4H7F3O2
144.09
144.039814
1
29.5
80
0
1
5
2
9
null
null
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
PENTANOIC ACID, ETHYL ESTER
000539-82-2
10,882
ethyl pentanoate
CCCCC(=O)OCC
InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3
ICMAFTSLXCXHRK-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
1.9
26.3
79
0
0
2
5
9
null
144.00 to 145.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
PROPANOIC ACID, 2-METHYLPROPYL ESTER
000540-42-1
10,895
2-methylpropyl propanoate
CCC(=O)OCC(C)C
InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
FZXRXKLUIMKDEL-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
2.2
26.3
86
0
0
2
4
9
null
66.00 to 67.00 °C. @ 60.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-HEPTANONE, 5-METHYL-
000541-85-5
7,822
5-methylheptan-3-one
CCC(C)CC(=O)CC
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
PSBKJPTZCVYXSD-UHFFFAOYSA-N
C8H16O
128.21
128.120115
2.2
17.1
86
0
0
1
4
9
138 °F (NIOSH, 2024)
315 °F at 760 mmHg (NIOSH, 2024)
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
3-METHYL-1-BUTANOL, NITRATE
000543-87-3
10,985
3-methylbutyl nitrate
CC(C)CCO[N+](=O)[O-]
InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
NTHGIYFSMNNHSC-UHFFFAOYSA-N
C5H11NO3
133.15
133.073893
2.8
55.1
86
0
0
3
3
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
BUTANOIC ACID, 3-METHYL-, 2-METHYLPROPYL ESTER
000589-59-3
11,514
2-methylpropyl 3-methylbutanoate
CC(C)CC(=O)OCC(C)C
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
KEBDNKNVCHQIJU-UHFFFAOYSA-N
C9H18O2
158.24
158.13068
2.7
26.3
117
0
0
2
5
11
null
168.50 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1-PENTEN-3-OL
000616-25-1
12,020
pent-1-en-3-ol
CCC(C=C)O
InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3
VHVMXWZXFBOANQ-UHFFFAOYSA-N
C5H10O
86.13
86.073165
1.1
20.2
41
0
1
1
2
6
null
114.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
SULFUROUS ACID, DIETHYL ESTER
000623-81-4
12,197
diethyl sulfite
CCOS(=O)OCC
InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3
NVJBFARDFTXOTO-UHFFFAOYSA-N
C4H10O3S
138.19
138.035065
0.9
54.7
65
0
0
4
4
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
FORMIC ACID, HEXYL ESTER
000629-33-4
61,177
hexyl formate
CCCCCCOC=O
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
OUGPMNMLWKSBRI-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
2.5
26.3
61
0
0
2
6
9
null
155.00 to 156.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
METHYL ESTER (Z)-13-DOCOSENOIC ACID
001120-34-9
5,364,423
methyl (Z)-docos-13-enoate
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC
InChI=1S/C23H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h10-11H,3-9,12-22H2,1-2H3/b11-10-
ZYNDJIBBPLNPOW-KHPPLWFESA-N
C23H44O2
352.6
352.334131
9.8
26.3
296
0
0
2
20
25
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
HEXANE, 1,1-DIMETHOXY-
001599-47-9
74,137
1,1-dimethoxyhexane
CCCCCC(OC)OC
InChI=1S/C8H18O2/c1-4-5-6-7-8(9-2)10-3/h8H,4-7H2,1-3H3
ZQUJUCJLDXTKKW-UHFFFAOYSA-N
C8H18O2
146.23
146.13068
2.4
18.5
60
0
0
2
6
10
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1-BUTANOL, 2-METHYL-, PROPANOATE
002438-20-2
102,817
2-methylbutyl propanoate
CCC(C)COC(=O)CC
InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3
MVJLYXCJBPXRCY-UHFFFAOYSA-N
C8H16O2
144.21
144.11503
2.3
26.3
99
0
0
2
5
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-METHOXYPROPANOIC ACID METHYL ESTER
003852-09-3
19,710
methyl 3-methoxypropanoate
COCCC(=O)OC
InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3
BDJSOPWXYLFTNW-UHFFFAOYSA-N
C5H10O3
118.13
118.062994
-0.1
35.5
70
0
0
3
4
8
null
null
0
0
1
1
0
0
0
1
1
0
0
0
0
1
0
0
1
0
0
1
2-PROPANOL, 1-(1-METHYLETHOXY)-
003944-36-3
19,846
1-propan-2-yloxypropan-2-ol
CC(C)OCC(C)O
InChI=1S/C6H14O2/c1-5(2)8-4-6(3)7/h5-7H,4H2,1-3H3
AFHJYKBGDDJSRR-UHFFFAOYSA-N
C6H14O2
118.17
118.09938
0.4
29.5
52
0
1
2
3
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
METHANOL, METHOXY-
004461-52-3
62,540
methoxymethanol
COCO
InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3
VHWYCFISAQVCCP-UHFFFAOYSA-N
C2H6O2
62.07
62.036779
-0.5
29.5
8
0
1
2
1
4
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
2-OCTEN-4-ONE
004643-27-0
5,365,891
(E)-oct-2-en-4-one
CCCCC(=O)/C=C/C
InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
FMDLEUPBHMCPQV-GQCTYLIASA-N
C8H14O
126.2
126.104465
2.1
17.1
103
0
0
1
4
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1,8-NONADIENE
004900-30-5
78,612
nona-1,8-diene
C=CCCCCCC=C
InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-9H2
VJHGSLHHMIELQD-UHFFFAOYSA-N
C9H16
124.22
124.125201
4.1
0
62
0
0
0
6
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
3-BUTEN-1-OL, 3-METHYL-, ACETATE
005205-07-2
78,879
3-methylbut-3-enyl acetate
CC(=C)CCOC(=O)C
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3
OCUAPVNNQFAQSM-UHFFFAOYSA-N
C7H12O2
128.17
128.08373
1.8
26.3
116
0
0
2
4
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3-HEXENAL, (Z)-
006789-80-6
643,941
(Z)-hex-3-enal
CC/C=C\CC=O
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-
GXANMBISFKBPEX-ARJAWSKDSA-N
C6H10O
98.14
98.073165
1.1
17.1
64
0
0
1
3
7
null
20.00 °C. @ 0.20 mm Hg
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1-PROPENE, TETRAMER
006842-15-5
22,833,307
(4E,7E,10E)-dodeca-1,4,7,10-tetraene
C/C=C/C/C=C/C/C=C/CC=C
InChI=1S/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,6-7,9-10,12H,1,5,8,11H2,2H3/b6-4+,9-7+,12-10+
RCRMTWBZRLYXQC-FNCTZUPOSA-N
C12H18
162.27
162.140851
4.3
0
170
0
0
0
6
12
120 °F (USCG, 1999)
365 to 385 °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
0
3-PENTEN-2-ONE, 4-[(TRIMETHYLSILYL)OXY]-
013257-81-3
6,059,369
(E)-4-trimethylsilyloxypent-3-en-2-one
C/C(=C\C(=O)C)/O[Si](C)(C)C
InChI=1S/C8H16O2Si/c1-7(9)6-8(2)10-11(3,4)5/h6H,1-5H3/b8-6+
FBADCSUQBLLAHW-SOFGYWHQSA-N
C8H16O2Si
172.3
172.091956
null
26.3
177
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
5-OCTEN-2-ONE, (E)-
019093-20-0
6,436,498
(E)-oct-5-en-2-one
CC/C=C/CCC(=O)C
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
NBFKNCBRFJKDDR-SNAWJCMRSA-N
C8H14O
126.2
126.104465
1.7
17.1
103
0
0
1
4
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1,3-BUTADIENE, 2-(BROMOMETHYL)-
023691-13-6
90,238
2-(bromomethyl)buta-1,3-diene
C=CC(=C)CBr
InChI=1S/C5H7Br/c1-3-5(2)4-6/h3H,1-2,4H2
KWEFLUDPRLSSTJ-UHFFFAOYSA-N
C5H7Br
147.01
145.97311
2.7
0
64
0
0
0
2
6
null
null
0
0
0
0
0
0
0
1
1
0
1
0
0
0
0
0
1
0
0
1
2-HEXENOIC ACID, ETHYL ESTER, (E)-
027829-72-7
5,364,778
ethyl (E)-hex-2-enoate
CCC/C=C/C(=O)OCC
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
SJRXWMQZUAOMRJ-VOTSOKGWSA-N
C8H14O2
142.2
142.09938
2.3
26.3
116
0
0
2
5
10
null
167.00 to 174.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2-PENTENENITRILE, 2-METHYL-, (E)-
031551-28-7
5,352,201
(E)-2-methylpent-2-enenitrile
CC/C=C(\C)/C#N
InChI=1S/C6H9N/c1-3-4-6(2)5-7/h4H,3H2,1-2H3/b6-4+
MLPZAALXVQOBFB-GQCTYLIASA-N
C6H9N
95.14
95.073499
1.6
23.8
113
0
0
1
1
7
null
153 °C.
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
GLYCINE, N,N-DIMETHYL-, ETHYL ESTER
033229-89-9
118,412
ethyl 2-(dimethylamino)acetate
CCOC(=O)CN(C)C
InChI=1S/C6H13NO2/c1-4-9-6(8)5-7(2)3/h4-5H2,1-3H3
BGCNBOFPABQGNG-UHFFFAOYSA-N
C6H13NO2
131.17
131.094629
0.6
29.5
91
0
0
3
4
9
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
HEXANE, 1-CHLORO-5-METHYL-
033240-56-1
118,419
1-chloro-5-methylhexane
CC(C)CCCCCl
InChI=1S/C7H15Cl/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
YESHSLGUAPTMLI-UHFFFAOYSA-N
C7H15Cl
134.65
134.086228
3.4
0
41
0
0
0
4
8
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1,6-OCTADIENE, 3-(1-ETHOXYETHOXY)-3,7-DIMETHYL-
040910-49-4
162,027
3-(1-ethoxyethoxy)-3,7-dimethylocta-1,6-diene
CCOC(C)OC(C)(CCC=C(C)C)C=C
InChI=1S/C14H26O2/c1-7-14(6,11-9-10-12(3)4)16-13(5)15-8-2/h7,10,13H,1,8-9,11H2,2-6H3
ZJPKYCLAROITRY-UHFFFAOYSA-N
C14H26O2
226.35
226.19328
4
18.5
229
0
0
2
8
16
null
null
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
PROPANE, 2-(2-ETHOXYETHOXY)-2-METHYL-
051422-54-9
40,007
2-(2-ethoxyethoxy)-2-methylpropane
CCOCCOC(C)(C)C
InChI=1S/C8H18O2/c1-5-9-6-7-10-8(2,3)4/h5-7H2,1-4H3
NUNQKTCKURIZQX-UHFFFAOYSA-N
C8H18O2
146.23
146.13068
1.3
18.5
73
0
0
2
5
10
null
null
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
1
0
1
1
PROPANOIC ACID, 2-METHYL-, 2-ETHOXYETHYL ESTER
054396-97-3
108,587
2-ethoxyethyl 2-methylpropanoate
CCOCCOC(=O)C(C)C
InChI=1S/C8H16O3/c1-4-10-5-6-11-8(9)7(2)3/h7H,4-6H2,1-3H3
ANSOCBLHUNAGRK-UHFFFAOYSA-N
C8H16O3
160.21
160.109944
1.4
35.5
110
0
0
3
6
11
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
3,4-PENTADIENOIC ACID, 2-METHYL-, ETHYL ESTER
060523-21-9
62,166
ethyl 2-methylpenta-3,4-dienoate
CCOC(=O)C(C)C=C=C
InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
DDZLNKMWFGDTAX-UHFFFAOYSA-N
C8H12O2
140.18
140.08373
1.4
26.3
155
0
0
2
4
10
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
4-PENTENOIC ACID, 3,3-DIMETHYL-, METHYL ESTER
063721-05-1
114,129
methyl 3,3-dimethylpent-4-enoate
CC(C)(CC(=O)OC)C=C
InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
MKLKDUHMZCIBSJ-UHFFFAOYSA-N
C8H14O2
142.2
142.09938
2
26.3
136
0
0
2
4
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2-HEXENE, 1,1-DIETHOXY-, (E)-
067746-30-9
5,365,137
(E)-1,1-diethoxyhex-2-ene
CCC/C=C/C(OCC)OCC
InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3/b9-8+
WMQKYHTZGYIHHD-CMDGGOBGSA-N
C10H20O2
172.26
172.14633
2.6
18.5
104
0
0
2
7
12
null
76.00 °C. @ 15.00 mm Hg
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
1
0
0
PROPANOL, 1(OR 2)-ETHOXY-, ACETATE
098516-30-4
14,847,874
3-ethoxypropyl acetate
CCOCCCOC(=O)C
InChI=1S/C7H14O3/c1-3-9-5-4-6-10-7(2)8/h3-6H2,1-2H3
VXKUOGVOWWPRNM-UHFFFAOYSA-N
C7H14O3
146.18
146.094294
0.7
35.5
90
0
0
3
6
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
ETHYL DIAZOACETATE
000623-73-4
12,192
ethyl 2-diazoacetate
CCOC(=O)C=[N+]=[N-]
InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3
YVPJCJLMRRTDMQ-UHFFFAOYSA-N
C4H6N2O2
114.1
114.042927
0.7
28.3
126
0
0
3
3
8
null
null
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
2,5-DIMETHYLHEPTANE
002216-30-0
16,662
2,5-dimethylheptane
CCC(C)CCC(C)C
InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
HQZHQNKZOYIKQC-UHFFFAOYSA-N
C9H20
128.25
128.156501
4.5
0
55
0
0
0
4
9
null
null
1
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
2,3-DIMETHYLOCTANE
007146-60-3
23,531
2,3-dimethyloctane
CCCCCC(C)C(C)C
InChI=1S/C10H22/c1-5-6-7-8-10(4)9(2)3/h9-10H,5-8H2,1-4H3
YPMNDMUOGQJCLW-UHFFFAOYSA-N
C10H22
142.28
142.172151
5.1
0
64
0
0
0
5
10
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
N-BUTYL ACETATE
000123-86-4
31,272
butyl acetate
CCCCOC(=O)C
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
DKPFZGUDAPQIHT-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
1.8
26.3
68
0
0
2
4
8
72 °F (NTP, 1992)
259.7 °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
1
DIMETHYL PHOSPHITE
000868-85-9
13,361
methoxyphosphonoyloxymethane
COP(=O)OC
InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3
HZCDANOFLILNSA-UHFFFAOYSA-N
C2H7O3P
110.05
110.013281
-0.5
35.5
46
0
0
3
2
6
85 °F (NTP, 1992)
338 to 340 °F at 760 mmHg (NTP, 1992)
0
1
0
0
0
1
1
1
1
0
1
0
0
0
0
0
1
1
0
0
3-HYDROXYBUTANOIC ACID, ETHYL ESTER
005405-41-4
62,572
ethyl 3-hydroxybutanoate
CCOC(=O)CC(C)O
InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
OMSUIQOIVADKIM-UHFFFAOYSA-N
C6H12O3
132.16
132.078644
0.2
46.5
90
0
1
3
4
9
148 °F (NTP, 1992)
338 °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
TETRAMETHYL LEAD
000075-74-1
6,394
tetramethylplumbane
C[Pb](C)(C)C
InChI=1S/4CH3.Pb/h4*1H3;
XOOGZRUBTYCLHG-UHFFFAOYSA-N
C4H12Pb
267
268.07055
null
0
19
0
0
0
0
5
100.4 °F (EPA, 1998)
230 °F at 10 mmHg Decomposes above 212 °F (EPA, 1998)
1
1
1
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
BUTANOIC ACID, 2-PROPENYL ESTER
002051-78-7
16,324
prop-2-enyl butanoate
CCCC(=O)OCC=C
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
RMZIOVJHUJAAEY-UHFFFAOYSA-N
C7H12O2
128.17
128.08373
1.6
26.3
97
0
0
2
5
9
null
142.00 to 143.00 °C. @ 760.00 mm Hg
0
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, 2-PROPENYL ESTER
002408-20-0
61,319
prop-2-enyl propanoate
CCC(=O)OCC=C
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
XRFWKHVQMACVTA-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
1.2
26.3
86
0
0
2
4
8
null
124.00 to 125.00 °C. @ 760.00 mm Hg
0
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
2-METHOXYETHYL ACRYLATE
003121-61-7
18,392
2-methoxyethyl prop-2-enoate
COCCOC(=O)C=C
InChI=1S/C6H10O3/c1-3-6(7)9-5-4-8-2/h3H,1,4-5H2,2H3
HFCUBKYHMMPGBY-UHFFFAOYSA-N
C6H10O3
130.14
130.062994
0.3
35.5
98
0
0
3
5
9
180 °F (NTP, 1992)
312.8 °F at 760 mmHg (NTP, 1992)
0
0
1
1
0
0
0
1
1
0
1
0
0
1
0
0
1
1
0
0
DIETHYLENE GLYCOL DIMETHYL ETHER
000111-96-6
8,150
1-methoxy-2-(2-methoxyethoxy)ethane
COCCOCCOC
InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
SBZXBUIDTXKZTM-UHFFFAOYSA-N
C6H14O3
134.17
134.094294
-0.4
27.7
41
0
0
3
6
9
153 to 158 °F (NTP, 1992)
321 to 324 °F at 760 mmHg ; 241 °F at 200 mmHg; 167 °F at 35 mmHg; 68 °F at 3 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1-BROMO-2-(2-ETHOXYETHOXY)ETHANE
054550-36-6
7,015,324
1-(2-bromoethoxy)-2-ethoxyethane
CCOCCOCCBr
InChI=1S/C6H13BrO2/c1-2-8-5-6-9-4-3-7/h2-6H2,1H3
UEDIWIFQWRXXJG-UHFFFAOYSA-N
C6H13BrO2
197.07
196.00989
1.1
18.5
50
0
0
2
6
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
3-CYANOPROPIONIC ACID METHYL ESTER
004107-62-4
77,749
methyl 3-cyanopropanoate
COC(=O)CCC#N
InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3
BPSKURPOKFSLHJ-UHFFFAOYSA-N
C5H7NO2
113.11
113.047679
-0.3
50.1
122
0
0
3
3
8
null
null
0
1
0
1
0
1
0
1
1
0
1
0
0
0
0
0
1
0
0
1
PROPANENITRILE, 3-AMINO-2-METHYL-
000096-16-2
78,947
3-amino-2-methylpropanenitrile
CC(CN)C#N
InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3
GDIMNXJSMJSDSB-UHFFFAOYSA-N
C4H8N2
84.12
84.068748
-0.5
49.8
68
0
1
2
1
6
null
null
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
1-BROMO-2-OCTYNE
018495-27-7
2,757,087
1-bromooct-2-yne
CCCCCC#CCBr
InChI=1S/C8H13Br/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
QKPBYOBXEXNWOA-UHFFFAOYSA-N
C8H13Br
189.09
188.02006
3.7
0
104
0
0
0
3
9
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
PROPANEDIOIC ACID, BIS(1,1-DIMETHYLETHYL) ESTER
000541-16-2
68,324
ditert-butyl propanedioate
CC(C)(C)OC(=O)CC(=O)OC(C)(C)C
InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7H2,1-6H3
CLPHAYNBNTVRDI-UHFFFAOYSA-N
C11H20O4
216.27
216.136159
2.1
52.6
216
0
0
4
6
15
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
BUTANOIC ACID, 2-ACETYL-3-METHYL-, ETHYL ESTER
001522-46-9
95,544
ethyl 2-acetyl-3-methylbutanoate
CCOC(=O)C(C(C)C)C(=O)C
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
DMIFFKCVURTPTG-UHFFFAOYSA-N
C9H16O3
172.22
172.109944
1.7
43.4
173
0
0
3
5
12
null
null
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
EUROPIUM METAL (SOLID)
007440-53-1
23,981
europium
[Eu]
InChI=1S/Eu
OGPBJKLSAFTDLK-UHFFFAOYSA-N
Eu
151.964
152.92124
null
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
OCTYL SODIUM SULFATE
000142-31-4
2,735,107
sodium octyl sulfate
CCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
WFRKJMRGXGWHBM-UHFFFAOYSA-M
C8H17NaO4S
232.28
232.074525
null
74.8
198
0
0
4
8
14
null
null
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
1
NIOBIUM METAL (SOLID)
007440-03-1
23,936
niobium
[Nb]
InChI=1S/Nb
GUCVJGMIXFAOAE-UHFFFAOYSA-N
Nb
92.90637
92.90637
null
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
RHENIUM METAL (SOLID)
007440-15-5
23,947
rhenium
[Re]
InChI=1S/Re
WUAPFZMCVAUBPE-UHFFFAOYSA-N
Re
186.207
186.955752
null
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
ZIRCONIUM CARBIDE (POWDER)
012070-14-3
11,159,298
methanidylidynezirconium(1+)
[C-]#[Zr+]
InChI=1S/C.Zr/q-1;+1
MHMXYYDKIQTOHA-UHFFFAOYSA-N
CZr
103.23
101.904699
null
0
10
0
0
1
0
2
null
null
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
2,4-HEXADIYNE-1,6-DIOL
003031-68-3
94,973
hexa-2,4-diyne-1,6-diol
C(C#CC#CCO)O
InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2
JXMQYKBAZRDVTC-UHFFFAOYSA-N
C6H6O2
110.11
110.036779
-0.7
40.5
146
0
2
2
1
8
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
POTASSIUM TERT-BUTOXIDE
000865-47-4
86,639,980
null
CC(C)(C)O.[K]
InChI=1S/C4H10O.K/c1-4(2,3)5;/h5H,1-3H3;
XAEBTCPOZVEMHR-UHFFFAOYSA-N
C4H10KO
113.22
113.036871
null
20.2
25
0
1
1
0
6
null
null
0
0
0
1
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
0
HOLMIUM METAL (SOLID)
007440-60-0
23,988
holmium
[Ho]
InChI=1S/Ho
KJZYNXUDTRRSPN-UHFFFAOYSA-N
Ho
164.93033
164.930329
null
0
0
0
0
0
0
1
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
LITHIUM ISOPROPOXIDE
002388-10-5
23,673,350
lithium propan-2-olate
[Li+].CC(C)[O-]
InChI=1S/C3H7O.Li/c1-3(2)4;/h3H,1-2H3;/q-1;+1
HAUKUGBTJXWQMF-UHFFFAOYSA-N
C3H7LiO
66.1
66.065693
null
23.1
14
0
0
1
0
5
null
null
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0