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
BORIC ACID (HBO2), LEAD(2+) SALT
014720-53-7
61,766
lead(2+);oxido(oxo)borane
B(=O)[O-].B(=O)[O-].[Pb+2]
InChI=1S/2BO2.Pb/c2*2-1-3;/q2*-1;+2
ZPPSOOVFTBGHBI-UHFFFAOYSA-N
B2O4Pb
293
293.97492
null
80.3
7
0
0
4
0
7
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
LEAD STEARATE
056189-09-4
5,362,548
null
CCCCCCCCCCCCCCCCCC(=O)[O-].[Pb]
InChI=1S/C18H36O2.Pb/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);/p-1
ONUFRYFLRFLSOM-UHFFFAOYSA-M
C18H35O2Pb-
491
491.24036
null
40.1
196
-1
0
2
15
21
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
BROMODICHLOROACETIC ACID
071133-14-7
114,809
2-bromo-2,2-dichloroacetic acid
C(=O)(C(Cl)(Cl)Br)O
InChI=1S/C2HBrCl2O2/c3-2(4,5)1(6)7/h(H,6,7)
XSWVFEQKZFUULO-UHFFFAOYSA-N
C2HBrCl2O2
207.83
205.8537
1.8
37.3
91
0
1
2
1
7
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
LEAD OXIDE SULFATE
012765-51-4
6,336,550
null
O.OS(=O)(=O)O.[Pb]
InChI=1S/H2O4S.H2O.Pb/c1-5(2,3)4;;/h(H2,1,2,3,4);1H2;
AWTSMFNITNKUQL-UHFFFAOYSA-N
H4O5PbS
323
323.9546
null
84
81
0
3
5
0
7
null
null
1
0
1
1
0
1
1
0
0
0
1
0
0
1
0
0
0
0
1
0
N-NITROSODI-N-BUTYLAMINE
000924-16-3
13,542
N,N-dibutylnitrous amide
CCCCN(CCCC)N=O
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
YGJHZCLPZAZIHH-UHFFFAOYSA-N
C8H18N2O
158.24
158.141913
2.6
32.7
88
0
0
3
6
11
null
235 °C
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,3-DIBROMO-1-PROPANOL
000096-13-9
7,281
2,3-dibromopropan-1-ol
C(C(CBr)Br)O
InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2
QWVCIORZLNBIIC-UHFFFAOYSA-N
C3H6Br2O
217.89
217.87649
1.1
20.2
32
0
1
1
2
6
greater than 235 °F (NTP, 1992)
426 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
ANTIMONY TRISULFIDE
001345-04-6
16,685,273
sulfanylidene(sulfanylidenestibanylsulfanyl)stibane
S=[Sb]S[Sb]=S
InChI=1S/3S.2Sb
IHBMMJGTJFPEQY-UHFFFAOYSA-N
S3Sb2
339.7
339.72424
null
89.5
34
0
0
3
0
5
null
null
0
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
1
0
COBALT SULFATE (ANHYDROUS)
010124-43-3
24,965
cobalt(2+) sulfate
[O-]S(=O)(=O)[O-].[Co+2]
InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
KTVIXTQDYHMGHF-UHFFFAOYSA-L
CoO4S
155
154.884923
null
88.6
62
0
0
4
0
6
null
null
1
0
0
1
0
1
1
0
0
0
1
0
0
1
1
0
0
1
0
0
COBALT(II) CHLORIDE
007646-79-9
3,032,536
cobalt(2+) dichloride
[Cl-].[Cl-].[Co+2]
InChI=1S/2ClH.Co/h2*1H;/q;;+2/p-2
GVPFVAHMJGGAJG-UHFFFAOYSA-L
Cl2Co
129.84
128.870899
null
0
0
0
0
2
0
3
null
1049 °C
1
0
0
1
0
1
1
0
0
0
1
0
0
1
1
0
0
1
0
0
LEAD(II) IODIDE
010101-63-0
24,931
diiodolead
I[Pb]I
InChI=1S/2HI.Pb/h2*1H;/q;;+2/p-2
RQQRAHKHDFPBMC-UHFFFAOYSA-L
I2Pb
461
461.7856
null
0
2
0
0
0
0
3
null
null
1
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
NITRILOTRIACETIC ACID
000139-13-9
8,758
2-[bis(carboxymethyl)amino]acetic acid
C(C(=O)O)N(CC(=O)O)CC(=O)O
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
MGFYIUFZLHCRTH-UHFFFAOYSA-N
C6H9NO6
191.14
191.042987
-3.2
115
187
0
3
7
6
13
null
Solid decomposes (NTP, 1992)
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
THIOUREA, TRIMETHYL-
002489-77-2
2,779,938
1,1,3-trimethylthiourea
CNC(=S)N(C)C
InChI=1S/C4H10N2S/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
JAEZSIYNWDWMMN-UHFFFAOYSA-N
C4H10N2S
118.2
118.05647
0.1
47.4
70
0
1
1
0
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PERFLUORO-N-OCTANOIC ACID
000335-67-1
9,554
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
SNGREZUHAYWORS-UHFFFAOYSA-N
C8HF15O2
414.07
413.973702
4.9
37.3
530
0
1
17
6
25
null
192 °C
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
0
PENTADECAFLUOROOCTANOIC ACID AMMONIUM SALT
003825-26-1
2,776,282
azanium 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]
InChI=1S/C8HF15O2.H3N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);1H3
YOALFLHFSFEMLP-UHFFFAOYSA-N
C8H4F15NO2
431.1
431.000251
null
41.1
525
0
1
17
5
26
null
null
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
0
LITHIUM CHLORIDE
007447-41-8
433,294
lithium chloride
[Li+].[Cl-]
InChI=1S/ClH.Li/h1H;/q;+1/p-1
KWGKDLIKAYFUFQ-UHFFFAOYSA-M
ClLi
42.4
41.984856
null
0
2
0
0
1
0
2
null
2417 to 2480 °F at 760 mmHg (NTP, 1992)
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MANGANESE(III) OXIDE
001317-34-6
14,824
oxo(oxomanganiooxy)manganese
O=[Mn]O[Mn]=O
InChI=1S/2Mn.3O
GEYXPJBPASPPLI-UHFFFAOYSA-N
Mn2O3
157.874
157.86083
null
43.4
34
0
0
3
0
5
null
null
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NICKEL SULFATE
007786-81-4
24,586
nickel(2+) sulfate
[O-]S(=O)(=O)[O-].[Ni+2]
InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
LGQLOGILCSXPEA-UHFFFAOYSA-L
NiO4S
154.76
153.887071
null
88.6
62
0
0
4
0
6
null
Decomposes (NTP, 1992)
1
0
1
1
0
1
1
0
0
0
1
0
0
1
1
0
1
1
1
0
LITHIUM METABORATE
013453-69-5
123,308
lithium oxido(oxo)borane
[Li+].B(=O)[O-]
InChI=1S/BO2.Li/c2-1-3;/q-1;+1
HZRMTWQRDMYLNW-UHFFFAOYSA-N
BLiO2
49.8
50.015138
null
40.1
13
0
0
2
0
4
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
BORON STRONTIUM OXIDE (B4SRO7)
012007-66-8
6,336,860
null
[B].[O-2].[Sr+2]
InChI=1S/B.O.Sr/q;-2;+2
QZRNTVPRGQDWRA-UHFFFAOYSA-N
BOSr
114.43
114.909832
null
1
0
0
0
1
0
3
null
null
0
0
1
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
BORIC ACID (H3BO3), COMPD. WITH 1-AMINO-2-PROPANOL
026038-90-4
161,513
1-aminopropan-2-ol;boric acid
B(O)(O)O.CC(CN)O
InChI=1S/C3H9NO.BH3O3/c1-3(5)2-4;2-1(3)4/h3,5H,2,4H2,1H3;2-4H
FWGLAJMZAXEFTA-UHFFFAOYSA-N
C3H12BNO4
136.95
137.085938
null
107
30
0
5
5
1
9
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
BORIC ACID (H3BO3), ZINC SALT (2:3)
010192-46-8
159,268
boric acid;zinc
B(O)(O)O.B(O)(O)O.B(O)(O)O.[Zn].[Zn]
InChI=1S/3BH3O3.2Zn/c3*2-1(3)4;;/h3*2-4H;;
NQRYWXBQCVKRRU-UHFFFAOYSA-N
B3H9O9Zn2
316.3
315.90775
null
182
8
0
9
9
0
14
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
CESIUM HYDROXIDE
021351-79-1
62,750
cesium hydroxide
[OH-].[Cs+]
InChI=1S/Cs.H2O/h;1H2/q+1;/p-1
HUCVOHYBFXVBRW-UHFFFAOYSA-M
CsHO
149.913
149.908192
null
1
2
0
1
1
0
2
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
0
1
0
1
0
GLYCOL ETHER
null
8,117
2-(2-hydroxyethoxy)ethanol
C(COCCO)O
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
MTHSVFCYNBDYFN-UHFFFAOYSA-N
C4H10O3
106.12
106.062994
-1.3
49.7
26
0
2
3
4
7
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,3,2-DIOXASTANNEPIN-4,7-DIONE, 2,2-DIOCTYL-
016091-18-2
86,748,249
(Z)-but-2-enedioate;dioctyltin(2+)
CCCCCCCC[Sn+2]CCCCCCCC.C(=C\C(=O)[O-])\C(=O)[O-]
InChI=1S/2C8H17.C4H4O4.Sn/c2*1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;/h2*1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);/q;;;+2/p-2/b;;2-1-;
PZGVVCOOWYSSGB-KWZUVTIDSA-L
C20H36O4Sn
459.2
460.163562
null
80.3
217
0
0
4
12
25
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
STANNANE, BIS(DODECYLTHIO)DIOCTYL-
022205-30-7
9,576,071
bis(dodecylsulfanyl)-dioctylstannane
CCCCCCCCCCCCS[Sn](CCCCCCCC)(CCCCCCCC)SCCCCCCCCCCCC
InChI=1S/2C12H26S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-5-7-8-6-4-2;/h2*13H,2-12H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
ZLQKLRJBHMDQPD-UHFFFAOYSA-L
C40H84S2Sn
747.9
748.503648
null
50.6
453
0
0
2
38
43
null
null
0
0
0
1
0
0
1
0
0
0
0
0
0
1
0
0
0
1
1
0
TIN(II) OXIDE
021651-19-4
88,989
oxotin
O=[Sn]
InChI=1S/O.Sn
QHGNHLZPVBIIPX-UHFFFAOYSA-N
OSn
134.71
135.897117
null
17.1
2
0
0
1
0
2
null
Decomposes (NIOSH, 2024)
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
MANGANESE (II) OXALATE DIHYDRATE
006556-16-7
69,499
manganese(2+);oxalate
C(=O)(C(=O)[O-])[O-].[Mn+2]
InChI=1S/C2H2O4.Mn/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
RGVLTEMOWXGQOS-UHFFFAOYSA-L
C2MnO4
142.96
142.917702
null
80.3
60
0
0
4
0
7
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-OCTADECANAMINE, N,N-DIMETHYL-, N-OXIDE
002571-88-2
17,388
N,N-dimethyloctadecan-1-amine oxide
CCCCCCCCCCCCCCCCCC[N+](C)(C)[O-]
InChI=1S/C20H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h4-20H2,1-3H3
UTTVXKGNTWZECK-UHFFFAOYSA-N
C20H43NO
313.6
313.334465
8.5
18.1
216
0
0
1
17
22
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
IODOFORM
000075-47-8
6,374
iodoform
C(I)(I)I
InChI=1S/CHI3/c2-1(3)4/h1H
OKJPEAGHQZHRQV-UHFFFAOYSA-N
CHI3
393.732
393.7212
2.7
0
8
0
0
0
0
4
null
424 °F at 760 mmHg (Sublimes) (NTP, 1992)
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CHLOROCHOLINE CHLORIDE
000999-81-5
13,836
2-chloroethyl(trimethyl)azanium chloride
C[N+](C)(C)CCCl.[Cl-]
InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
UHZZMRAGKVHANO-UHFFFAOYSA-M
C5H13Cl2N
158.07
157.042505
null
0
46
0
0
1
2
8
null
null
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACEPHATE (ACETYLPHOSPHORAMIDOTHIOIC ACID O,S-DIMETHYL ESTER)
030560-19-1
1,982
N-[methoxy(methylsulfanyl)phosphoryl]acetamide
CC(=O)NP(=O)(OC)SC
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
YASYVMFAVPKPKE-UHFFFAOYSA-N
C4H10NO3PS
183.17
183.011901
-0.8
80.7
172
0
1
4
3
10
null
null
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIBUTYLAMINE
000102-82-9
7,622
N,N-dibutylbutan-1-amine
CCCCN(CCCC)CCCC
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
IMFACGCPASFAPR-UHFFFAOYSA-N
C12H27N
185.35
185.21435
4
3.2
72
0
0
1
9
13
185 °F (NTP, 1992)
415 °F at 760 mmHg (NTP, 1992)
0
1
1
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
CHLOROFORM
000067-66-3
6,212
chloroform
C(Cl)(Cl)Cl
InChI=1S/CHCl3/c2-1(3)4/h1H
HEDRZPFGACZZDS-UHFFFAOYSA-N
CHCl3
119.37
117.914383
2.3
0
8
0
0
0
0
4
None (EPA, 1998)
143 °F at 760 mmHg (EPA, 1998)
0
0
1
1
0
1
0
1
0
0
0
0
0
1
0
0
1
0
1
0
AMMONIUM CHLORIDE
012125-02-9
25,517
azanium chloride
[NH4+].[Cl-]
InChI=1S/ClH.H3N/h1H;1H3
NLXLAEXVIDQMFP-UHFFFAOYSA-N
ClH4N
53.49
53.003227
null
1
0
0
1
1
0
2
null
Sublimes (NIOSH, 2024)
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
AMMONIUM SULFATE
007783-20-2
6,097,028
diazanium;sulfate
[NH4+].[NH4+].[O-]S(=O)(=O)[O-]
InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
BFNBIHQBYMNNAN-UHFFFAOYSA-N
H8N2O4S
132.14
132.020478
null
90.6
62
0
2
4
0
7
null
null
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYLAMINOETHANOL
000109-83-1
8,016
2-(methylamino)ethanol
CNCCO
InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
OPKOKAMJFNKNAS-UHFFFAOYSA-N
C3H9NO
75.11
75.068414
-0.9
32.3
16
0
2
2
2
5
165 °F (NTP, 1992)
316 °F at 760 mmHg ; 147-149 °F at 12 mmHg; 126 °F at 6 mmHg (NTP, 1992)
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ISOOCTYL ALCOHOL
026952-21-6
15,450
6-methylheptan-1-ol
CC(C)CCCCCO
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
BWDBEAQIHAEVLV-UHFFFAOYSA-N
C8H18O
130.23
130.135765
2.8
20.2
50
0
1
1
5
9
180 °F (USCG, 1999)
367 °F at 760 mmHg (USCG, 1999)
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
MOLYBDENUM HYDROXIDE OXIDE PHOSPHATE
011104-88-4
159,350
molybdenum;oxygen(2-);phosphorus(3-);hydroxide
[OH-].[O-2].[P-3].[Mo]
InChI=1S/Mo.H2O.O.P/h;1H2;;/q;;-2;-3/p-1
FROPCQVXXZDEBU-UHFFFAOYSA-M
HMoO2P-6
159.93
161.87682
null
2
0
-6
1
3
0
4
null
null
1
0
1
1
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
0
TRIMETHYLSULFOXONIUM IODIDE
001774-47-6
74,498
null
C[S+](=O)(C)C.[I-]
InChI=1S/C3H9OS.HI/c1-5(2,3)4;/h1-3H3;1H/q+1;/p-1
BPLKQGGAXWRFOE-UHFFFAOYSA-M
C3H9IOS
220.07
219.94188
null
18.1
53
0
0
2
0
6
null
null
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1-TRIDECANOL, PHOSPHATE
056831-62-0
92,542
phosphoric acid;tridecan-1-ol
CCCCCCCCCCCCCO.OP(=O)(O)O
InChI=1S/C13H28O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;1-5(2,3)4/h14H,2-13H2,1H3;(H3,1,2,3,4)
ZLVJMOQLHZWPOU-UHFFFAOYSA-N
C13H31O5P
298.36
298.190911
null
98
141
0
4
5
11
19
null
null
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
LAURYL BROMIDE
000143-15-7
8,919
1-bromododecane
CCCCCCCCCCCCBr
InChI=1S/C12H25Br/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3
PBLNBZIONSLZBU-UHFFFAOYSA-N
C12H25Br
249.23
248.11396
7.1
0
81
0
0
0
10
13
null
null
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
EICOSANE
000112-95-8
8,222
icosane
CCCCCCCCCCCCCCCCCCCC
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
CBFCDTFDPHXCNY-UHFFFAOYSA-N
C20H42
282.5
282.328651
10.4
0
132
0
0
0
17
20
212 °F (NTP, 1992)
648.9 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-OCTADECANE
000593-45-3
11,635
octadecane
CCCCCCCCCCCCCCCCCC
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
RZJRJXONCZWCBN-UHFFFAOYSA-N
C18H38
254.5
254.297351
9.3
0
112
0
0
0
15
18
212 °F (NTP, 1992)
601 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
SQUALENE
000111-02-4
638,072
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
YYGNTYWPHWGJRM-AAJYLUCBSA-N
C30H50
410.7
410.391252
11.6
0
578
0
0
0
15
30
greater than 235 °F (NTP, 1992)
545 °F at 25 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-OCTADECENE
000112-88-9
8,217
octadec-1-ene
CCCCCCCCCCCCCCCCC=C
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3
CCCMONHAUSKTEQ-UHFFFAOYSA-N
C18H36
252.5
252.281701
10
0
148
0
0
0
15
18
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TRIDECANE
000629-50-5
12,388
tridecane
CCCCCCCCCCCCC
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
IIYFAKIEWZDVMP-UHFFFAOYSA-N
C13H28
184.36
184.219101
6.6
0
66
0
0
0
10
13
175 °F (USCG, 1999)
455.7 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
TETRADECANE
000629-59-4
12,389
tetradecane
CCCCCCCCCCCCCC
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
BGHCVCJVXZWKCC-UHFFFAOYSA-N
C14H30
198.39
198.234751
7.2
0
74
0
0
0
11
14
212 °F (NTP, 1992)
488.7 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-EICOSENE
003452-07-1
18,936
icos-1-ene
CCCCCCCCCCCCCCCCCCC=C
InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3
VAMFXQBUQXONLZ-UHFFFAOYSA-N
C20H40
280.5
280.313001
11.1
0
171
0
0
0
17
20
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
N-PENTACOSANE
000629-99-2
12,406
pentacosane
CCCCCCCCCCCCCCCCCCCCCCCCC
InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3
YKNWIILGEFFOPE-UHFFFAOYSA-N
C25H52
352.7
352.406902
13.1
0
186
0
0
0
22
25
120 °C (248 °F) - closed cup
755.4 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
HEPTADECANE
000629-78-7
12,398
heptadecane
CCCCCCCCCCCCCCCCC
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
NDJKXXJCMXVBJW-UHFFFAOYSA-N
C17H36
240.5
240.281701
8.8
0
103
0
0
0
14
17
149 °C (300 °F) - closed cup
575.2 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-TRIDECENE
002437-56-1
17,095
tridec-1-ene
CCCCCCCCCCCC=C
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3
VQOXUMQBYILCKR-UHFFFAOYSA-N
C13H26
182.35
182.203451
7.3
0
94
0
0
0
10
13
175 °F (approx.) (USCG, 1999)
451 °F at 760 mmHg (USCG, 1999)
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-TETRADECENE
001120-36-1
14,260
tetradec-1-ene
CCCCCCCCCCCCC=C
InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3
HFDVRLIODXPAHB-UHFFFAOYSA-N
C14H28
196.37
196.219101
7.9
0
105
0
0
0
11
14
230 °F (USCG, 1999)
484 °F at 760 mmHg (USCG, 1999)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-HEXADECENE
000629-73-2
12,395
hexadec-1-ene
CCCCCCCCCCCCCCC=C
InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3
GQEZCXVZFLOKMC-UHFFFAOYSA-N
C16H32
224.42
224.250401
8.9
0
126
0
0
0
13
16
null
284.4 °C @ 760 MM HG
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
9-OCTADECENE
005557-31-3
5,364,599
(E)-octadec-9-ene
CCCCCCCC/C=C/CCCCCCCC
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+
HSNQNPCNYIJJHT-ISLYRVAYSA-N
C18H36
252.5
252.281701
9
0
139
0
0
0
14
18
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
PENTYLENE GLYCOL
005343-92-0
93,000
pentane-1,2-diol
CCCC(CO)O
InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3
WCVRQHFDJLLWFE-UHFFFAOYSA-N
C5H12O2
104.15
104.08373
0.2
40.5
37
0
2
2
3
7
null
null
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,3,6,10-DODECATETRAENE, 3,7,11-TRIMETHYL-, (E,E)-
000502-61-4
5,281,516
(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
CXENHBSYCFFKJS-VDQVFBMKSA-N
C15H24
204.35
204.187801
6.1
0
270
0
0
0
6
15
null
260.00 to 262.00 °C. @ 760.00 mm Hg
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-HEXADECYNE
000629-74-3
12,396
hexadec-1-yne
CCCCCCCCCCCCCCC#C
InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
UCIDYSLOTJMRAM-UHFFFAOYSA-N
C16H30
222.41
222.234751
7.8
0
160
0
0
0
12
16
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-TETRADECYNE
000765-10-6
69,823
tetradec-1-yne
CCCCCCCCCCCCC#C
InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1H,4-14H2,2H3
DZEFNRWGWQDGTR-UHFFFAOYSA-N
C14H26
194.36
194.203451
6.8
0
137
0
0
0
10
14
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-PENTADECYNE
000765-13-9
69,825
pentadec-1-yne
CCCCCCCCCCCCCC#C
InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3
DONJGKADZJEXRJ-UHFFFAOYSA-N
C15H28
208.38
208.219101
7.3
0
149
0
0
0
11
15
null
null
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DODECANE, 1-(METHYLTHIO)-
003698-89-3
77,287
1-methylsulfanyldodecane
CCCCCCCCCCCCSC
InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
KJWHJDGMOQJLGF-UHFFFAOYSA-N
C13H28S
216.43
216.191172
6.5
25.3
91
0
0
1
11
14
null
null
1
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
1-HEPTADECENE
006765-39-5
23,217
heptadec-1-ene
CCCCCCCCCCCCCCCC=C
InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3
ADOBXTDBFNCOBN-UHFFFAOYSA-N
C17H34
238.5
238.266051
9.5
0
137
0
0
0
14
17
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-TETRACOSENE
010192-32-2
82,436
tetracos-1-ene
CCCCCCCCCCCCCCCCCCCCCCC=C
InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3
ZDLBWMYNYNATIW-UHFFFAOYSA-N
C24H48
336.6
336.375602
13.3
0
218
0
0
0
21
24
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1-PENTADECENE
013360-61-7
25,913
pentadec-1-ene
CCCCCCCCCCCCCC=C
InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3
PJLHTVIBELQURV-UHFFFAOYSA-N
C15H30
210.4
210.234751
8.4
0
115
0
0
0
12
15
null
null
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NONANOIC ACID, 2,2-DIMETHYL-1,3-PROPANEDIYL ESTER
015834-05-6
85,132
(2,2-dimethyl-3-nonanoyloxypropyl) nonanoate
CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC
InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3
AHSZBZTYLKTYJI-UHFFFAOYSA-N
C23H44O4
384.6
384.32396
8.3
52.6
343
0
0
4
20
27
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,3,5-UNDECATRIENE
016356-11-9
61,832
undeca-1,3,5-triene
CCCCCC=CC=CC=C
InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3
JQQDKNVOSLONRS-UHFFFAOYSA-N
C11H18
150.26
150.140851
4.8
0
129
0
0
0
6
11
null
null
1
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
1-NONADECENE
018435-45-5
29,075
nonadec-1-ene
CCCCCCCCCCCCCCCCCC=C
InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3
NHLUYCJZUXOUBX-UHFFFAOYSA-N
C19H38
266.5
266.297351
10.6
0
159
0
0
0
16
19
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,6,10-DODECATRIENE, 7,11-DIMETHYL-3-METHYLENE-, (E)-
018794-84-8
5,281,517
(6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
CC(=CCC/C(=C/CCC(=C)C=C)/C)C
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
JSNRRGGBADWTMC-NTCAYCPXSA-N
C15H24
204.35
204.187801
6.2
0
260
0
0
0
7
15
null
null
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
11-HEXADECENAL, (Z)-
053939-28-9
5,364,495
(Z)-hexadec-11-enal
CCCC/C=C\CCCCCCCCCC=O
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-
AMTITFMUKRZZEE-WAYWQWQTSA-N
C16H30O
238.41
238.229666
6.1
17.1
172
0
0
1
13
17
null
null
1
0
1
0
1
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
C11-15-ISOALKANES
090622-58-5
20,058,852
3,5,7-trimethyldecane
CCCC(C)CC(C)CC(C)CC
InChI=1S/C13H28/c1-6-8-12(4)10-13(5)9-11(3)7-2/h11-13H,6-10H2,1-5H3
PEYBKVQWVSPNDC-UHFFFAOYSA-N
C13H28
184.36
184.219101
6.4
0
107
0
0
0
7
13
null
null
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
UNDECANE
001120-21-4
14,257
undecane
CCCCCCCCCCC
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
RSJKGSCJYJTIGS-UHFFFAOYSA-N
C11H24
156.31
156.187801
5.6
0
49
0
0
0
8
11
149 °F (NFPA, 2010)
384.6 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
OCTADECYLAMINE
000124-30-1
15,793
octadecan-1-amine
CCCCCCCCCCCCCCCCCCN
InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3
REYJJPSVUYRZGE-UHFFFAOYSA-N
C18H39N
269.5
269.30825
8.5
26
145
0
1
1
16
19
300 °F (NTP, 1992)
660 °F at 760 mmHg (NTP, 1992)
1
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
N-HEXADECANE
000544-76-3
11,006
hexadecane
CCCCCCCCCCCCCCCC
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
DCAYPVUWAIABOU-UHFFFAOYSA-N
C16H34
226.44
226.266051
8.3
0
92
0
0
0
13
16
275 °F (NTP, 1992)
549 °F at 760 mmHg (NTP, 1992)
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3-DECEN-2-ONE
010519-33-2
5,363,233
(E)-dec-3-en-2-one
CCCCCC/C=C/C(=O)C
InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+
JRPDANVNRUIUAB-CMDGGOBGSA-N
C10H18O
154.25
154.135765
3.4
17.1
125
0
0
1
6
11
null
null
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
DISULFIDE, DI-TERT-DODECYL
027458-90-8
117,981
2-methyl-2-(2-methylundecan-2-yldisulfanyl)undecane
CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
InChI=1S/C24H50S2/c1-7-9-11-13-15-17-19-21-23(3,4)25-26-24(5,6)22-20-18-16-14-12-10-8-2/h7-22H2,1-6H3
LEDIWWJKWAMGLD-UHFFFAOYSA-N
C24H50S2
402.8
402.335394
11.1
50.6
267
0
0
2
19
26
null
null
0
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
3-HYDROXYBUTANAL
000107-89-1
7,897
3-hydroxybutanal
CC(CC=O)O
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
HSJKGGMUJITCBW-UHFFFAOYSA-N
C4H8O2
88.11
88.052429
-0.6
37.3
42
0
1
2
2
6
150 °F (NFPA, 2010)
Decomposes at about 83 °C
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,1,2,2-TETRACHLOROETHANE
000079-34-5
6,591
1,1,2,2-tetrachloroethane
C(C(Cl)Cl)(Cl)Cl
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H
QPFMBZIOSGYJDE-UHFFFAOYSA-N
C2H2Cl4
167.8
167.888111
2.4
0
26
0
0
0
1
6
null
295 °F at 760 mmHg (NTP, 1992)
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
N-HEXANOIC ACID
000142-62-1
8,892
hexanoic acid
CCCCCC(=O)O
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
FUZZWVXGSFPDMH-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
1.9
37.3
68
0
1
2
4
8
220 °F (NTP, 1992)
396 to 397 °F at 760 mmHg (NTP, 1992)
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3,3'-(1,4-BUTANEDIYLBIS(OXY))BIS-1-PROPANAMINE
007300-34-7
81,729
3-[4-(3-aminopropoxy)butoxy]propan-1-amine
C(CCOCCCN)COCCCN
InChI=1S/C10H24N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-12H2
YOOSAIJKYCBPFW-UHFFFAOYSA-N
C10H24N2O2
204.31
204.183778
-0.5
70.5
90
0
2
4
11
14
null
null
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
1-OCTYN-3-OL, 4-ETHYL-
005877-42-9
93,012
4-ethyloct-1-yn-3-ol
CCCCC(CC)C(C#C)O
InChI=1S/C10H18O/c1-4-7-8-9(5-2)10(11)6-3/h3,9-11H,4-5,7-8H2,1-2H3
CUUQUEAUUPYEKK-UHFFFAOYSA-N
C10H18O
154.25
154.135765
2.8
20.2
131
0
1
1
5
11
null
null
1
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
FORMAMIDE, N-(HYDROXYMETHYL)-
013052-19-2
83,086
N-(hydroxymethyl)formamide
C(NC=O)O
InChI=1S/C2H5NO2/c4-1-3-2-5/h1,5H,2H2,(H,3,4)
MNQOPPDTVHYCEZ-UHFFFAOYSA-N
C2H5NO2
75.07
75.032028
-1
49.3
28
0
2
2
1
5
null
null
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1,2-ETHANEDIAMINE, SULFATE (1:1)
022029-36-3
168,015
ethane-1,2-diamine;sulfuric acid
C(CN)N.OS(=O)(=O)O
InChI=1S/C2H8N2.H2O4S/c3-1-2-4;1-5(2,3)4/h1-4H2;(H2,1,2,3,4)
BNZCDZDLTIHJAC-UHFFFAOYSA-N
C2H10N2O4S
158.18
158.036128
null
135
87
0
4
6
1
9
null
null
0
1
0
0
0
0
1
1
0
0
0
0
0
0
1
0
1
1
0
0
2-ETHYLBUTYRIC ACID
000088-09-5
6,915
2-ethylbutanoic acid
CCC(CC)C(=O)O
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
OXQGTIUCKGYOAA-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
1.7
37.3
74
0
1
2
3
8
null
99.00 to 101.00 °C. @ 18.00 mm Hg
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DIETHYLENE GLYCOL DIACRYLATE
004074-88-8
19,996
2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
C=CC(=O)OCCOCCOC(=O)C=C
InChI=1S/C10H14O5/c1-3-9(11)14-7-5-13-6-8-15-10(12)4-2/h3-4H,1-2,5-8H2
LEJBBGNFPAFPKQ-UHFFFAOYSA-N
C10H14O5
214.21
214.084124
1
61.8
210
0
0
5
10
15
172 °F (NTP, 1992)
greater than 392 °F at 760 mmHg (NTP, 1992)
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
NEOPENTYL GLYCOL DIACRYLATE
002223-82-7
16,680
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CC(C)(COC(=O)C=C)COC(=O)C=C
InChI=1S/C11H16O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3
MXFQRSUWYYSPOC-UHFFFAOYSA-N
C11H16O4
212.24
212.104859
2.4
52.6
240
0
0
4
8
15
115 °C
at 0.13kPa: 96 °C
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
THIONYL BROMIDE
000507-16-4
68,176
null
O=S(Br)Br
InChI=1S/Br2OS/c1-4(2)3
HFRXJVQOXRXOPP-UHFFFAOYSA-N
Br2OS
207.87
207.80161
1.6
36.3
29
0
0
2
0
4
null
null
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
(R)-(-)-2-HEPTANOL
006033-24-5
6,992,611
(2R)-heptan-2-ol
CCCCC[C@@H](C)O
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1
CETWDUZRCINIHU-SSDOTTSWSA-N
C7H16O
116.2
116.120115
2.3
20.2
43
0
1
1
4
8
null
null
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N-DIMETHYLACETAMIDE-D9
116057-81-9
22,789,542
2,2,2-trideuterio-N,N-bis(trideuteriomethyl)acetamide
[2H]C([2H])([2H])C(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3/i1D3,2D3,3D3
FXHOOIRPVKKKFG-GQALSZNTSA-N
C4H9NO
96.18
96.124905
-0.8
20.3
58
0
0
1
0
6
null
null
0
1
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
ETHANOL, 2-[2-(DIETHYLAMINO)ETHOXY]-
000140-82-9
67,327
2-[2-(diethylamino)ethoxy]ethanol
CCN(CC)CCOCCO
InChI=1S/C8H19NO2/c1-3-9(4-2)5-7-11-8-6-10/h10H,3-8H2,1-2H3
VKBVRNHODPFVHK-UHFFFAOYSA-N
C8H19NO2
161.24
161.141579
0.2
32.7
74
0
1
3
7
11
null
null
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DIBUTYLTIN BIS(LAURYL MERCAPTIDE)
001185-81-5
9,561,614
dibutyl-bis(dodecylsulfanyl)stannane
CCCCCCCCCCCCS[Sn](CCCC)(CCCC)SCCCCCCCCCCCC
InChI=1S/2C12H26S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;2*1-3-4-2;/h2*13H,2-12H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
FFGHLLOLFQHABK-UHFFFAOYSA-L
C32H68S2Sn
635.7
636.378447
null
50.6
352
0
0
2
30
35
greater than 200 °F (NTP, 1992)
null
1
1
0
0
0
0
1
0
0
0
1
0
0
1
0
0
1
1
1
0
1-PROPANAMINIUM, 3-(DODECYLOXY)-2-HYDROXY-N,N-BIS(2-HYDROXYETHYL)-N-METHYL-, M
018602-17-0
87,722
(3-dodecoxy-2-hydroxypropyl)-bis(2-hydroxyethyl)-methylazanium;methyl sulfate
CCCCCCCCCCCCOCC(C[N+](C)(CCO)CCO)O.COS(=O)(=O)[O-]
InChI=1S/C20H44NO4.CH4O4S/c1-3-4-5-6-7-8-9-10-11-12-17-25-19-20(24)18-21(2,13-15-22)14-16-23;1-5-6(2,3)4/h20,22-24H,3-19H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
PHLIZCDUCLCAEQ-UHFFFAOYSA-M
C21H47NO8S
473.7
473.302239
null
145
361
0
3
8
19
31
null
null
1
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 1-METHYL-1,3-PROPANEDIYL ESTER
019485-03-1
29,635
3-prop-2-enoyloxybutyl prop-2-enoate
CC(CCOC(=O)C=C)OC(=O)C=C
InChI=1S/C10H14O4/c1-4-9(11)13-7-6-8(3)14-10(12)5-2/h4-5,8H,1-2,6-7H2,3H3
FQMIAEWUVYWVNB-UHFFFAOYSA-N
C10H14O4
198.22
198.089209
2
52.6
232
0
0
4
8
14
null
null
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
8-OXA-3,5-DITHIA-4-STANNAEICOSANOIC ACID, 4,4-DIBUTYL-7-OXO-, DODECYL ESTER
020004-12-0
9,576,052
dodecyl 2-[dibutyl-(2-dodecoxy-2-oxoethyl)sulfanylstannyl]sulfanylacetate
CCCCCCCCCCCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCCCCCCCC
InChI=1S/2C14H28O2S.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-14(15)13-17;2*1-3-4-2;/h2*17H,2-13H2,1H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
QWXSPIOOSOTTAU-UHFFFAOYSA-L
C36H72O4S2Sn
751.8
752.389406
null
103
568
0
0
6
36
43
null
null
0
1
1
0
0
0
0
0
0
0
1
0
0
1
0
0
1
1
1
0
CERIUM FLUORIDE
007758-88-5
24,457
cerium(3+) trifluoride
[F-].[F-].[F-].[Ce+3]
InChI=1S/Ce.3FH/h;3*1H/q+3;;;/p-3
QCCDYNYSHILRDG-UHFFFAOYSA-K
CeF3
197.111
196.90066
null
0
0
0
0
3
0
4
null
null
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STEARONITRILE
000638-65-3
12,532
octadecanenitrile
CCCCCCCCCCCCCCCCCC#N
InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
RHSBIGNQEIPSCT-UHFFFAOYSA-N
C18H35N
265.5
265.27695
8
23.8
201
0
0
1
15
19
null
362 °C @ 760 MM HG
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
FERRIC FERROCYANIDE
014038-43-8
2,724,251
tris(iron(2+));tetrakis(iron(3+));octadecacyanide
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChI=1S/18CN.7Fe/c18*1-2;;;;;;;/q18*-1;3*+2;4*+3
DCYOBGZUOMKFPA-UHFFFAOYSA-N
C18Fe7N18
859.2
859.59988
null
428
127
0
0
36
0
43
null
null
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
GERANIC ACID
000459-80-3
5,275,520
(2E)-3,7-dimethylocta-2,6-dienoic acid
CC(=CCC/C(=C/C(=O)O)/C)C
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
ZHYZQXUYZJNEHD-VQHVLOKHSA-N
C10H16O2
168.23
168.11503
3.1
37.3
208
0
1
2
4
12
null
null
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
DIETHYLENE GLYCOL DIVINYL ETHER
000764-99-8
12,998
1-ethenoxy-2-(2-ethenoxyethoxy)ethane
C=COCCOCCOC=C
InChI=1S/C8H14O3/c1-3-9-5-7-11-8-6-10-4-2/h3-4H,1-2,5-8H2
SAMJGBVVQUEMGC-UHFFFAOYSA-N
C8H14O3
158.19
158.094294
1.3
27.7
89
0
0
3
8
11
null
null
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, DICHLORO-, ETHYL ESTER
000535-15-9
10,808
ethyl 2,2-dichloroacetate
CCOC(=O)C(Cl)Cl
InChI=1S/C4H6Cl2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
IWYBVQLPTCMVFO-UHFFFAOYSA-N
C4H6Cl2O2
156.99
155.974485
1.8
26.3
82
0
0
2
3
8
null
null
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
PROPANENITRILE, 3-(METHYLAMINO)-
000693-05-0
69,656
3-(methylamino)propanenitrile
CNCCC#N
InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
UNIJBMUBHBAUET-UHFFFAOYSA-N
C4H8N2
84.12
84.068748
-0.5
35.8
59
0
1
2
2
6
null
null
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GERMANE, TETRAPROPYL-
000994-65-0
13,824
tetrapropylgermane
CCC[Ge](CCC)(CCC)CCC
InChI=1S/C12H28Ge/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3
XSYFWJCOPKYIQN-UHFFFAOYSA-N
C12H28Ge
244.98
246.140279
null
0
80
0
0
0
8
13
null
null
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0