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
2-NONENAL, (Z)-
060784-31-8
5,354,833
(Z)-non-2-enal
CCCCCC/C=C\C=O
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-
BSAIUMLZVGUGKX-FPLPWBNLSA-N
C9H16O
140.22
140.120115
3.1
17.1
94
0
0
1
6
10
null
188.00 to 190.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TITANIUM, TRIS(DIOCTYL PHOSPHATO-O')(2-PROPANOLATO)-, (T-4)-
061436-47-3
14,513,237
tris(dioctyl phosphate);propan-2-olate;titanium(4+)
CCCCCCCCOP(=O)([O-])OCCCCCCCC.CCCCCCCCOP(=O)([O-])OCCCCCCCC.CCCCCCCCOP(=O)([O-])OCCCCCCCC.CC(C)[O-].[Ti+4]
InChI=1S/3C16H35O4P.C3H7O.Ti/c3*1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3(2)4;/h3*3-16H2,1-2H3,(H,17,18);3H,1-2H3;/q;;;-1;+4/p-3
OGNLKFGIUIQTNN-UHFFFAOYSA-K
C51H109O13P3Ti
1,071.2
1,070.656045
null
199
239
0
0
13
48
68
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 2-HYDROXY-, 3-HEXENYL ESTER, (Z)-
061931-81-5
5,364,231
[(Z)-hex-3-enyl] 2-hydroxypropanoate
CC/C=C\CCOC(=O)C(C)O
InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-
NNLLMULULOBXBY-PLNGDYQASA-N
C9H16O3
172.22
172.109944
1.6
46.5
152
0
1
3
6
12
null
71.00 °C. @ 0.70 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TITANATE(2-), TETRAKIS[2,2-BIS[(2-PROPENYLOXY)METHYL]-1-BUTANOLATO-O1]BIS(DITR
064157-14-8
168,006,380
tetrakis(2,2-bis(prop-2-enoxymethyl)butan-1-olate);bis(ditridecyl phosphite);hydron;titanium(4+)
[H+].CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CCC(C[O-])(COCC=C)COCC=C.CCC(C[O-])(COCC=C)COCC=C.CCC(C[O-])(COCC=C)COCC=C.CCC(C[O-])(COCC=C)COCC=C.[Ti+4]
InChI=1S/2C26H54O3P.4C12H21O3.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h2*3-26H2,1-2H3;4*4-5H,1-2,6-11H2,3H3;/q6*-1;+4/p+1
WJPBTXHXCOCGAW-UHFFFAOYSA-O
C100H193O18P2Ti-
1,793.4
1,793.317514
null
249
1,700
-1
1
18
98
121
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TITANATE(2-), BIS(DIDODECYL PHOSPHITO-O')TETRAKIS(2-PROPANOLATO)-,DIHYDROGEN
064157-15-9
116,558
bis(ditridecyl phosphite);hydron;tetrakis(propan-2-olate);titanium(4+)
[H+].[H+].CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CCCCCCCCCCCCCOP([O-])OCCCCCCCCCCCCC.CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
InChI=1S/2C26H54O3P.4C3H7O.Ti/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-28-30(27)29-26-24-22-20-18-16-14-12-10-8-6-4-2;4*1-3(2)4;/h2*3-26H2,1-2H3;4*3H,1-2H3;/q6*-1;+4/p+2
BGPFWYLWWRUMAE-UHFFFAOYSA-P
C64H138O10P2Ti
1,177.6
1,176.924465
null
175
775
0
2
10
58
77
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-TETRADECENAL
064461-99-0
116,625
tetradec-2-enal
CCCCCCCCCCCC=CC=O
InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3
WHOZNOZYMBRCBL-UHFFFAOYSA-N
C14H26O
210.36
210.198365
5.9
17.1
149
0
0
1
11
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
L-CYSTINE, DISODIUM SALT
064704-23-0
21,119,610
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxylatoethyl]disulfanyl]propanoate
C([C@@H](C(=O)[O-])N)SSC[C@@H](C(=O)[O-])N.[Na+].[Na+]
InChI=1S/C6H12N2O4S2.2Na/c7-3(5(9)10)1-13-14-2-4(8)6(11)12;;/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12);;/q;2*+1/p-2/t3-,4-;;/m0../s1
PLVPMKWGXOOSKL-RGVONZFCSA-L
C6H10N2Na2O4S2
284.3
283.987738
null
183
181
0
2
8
5
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DECANAL, 2-ETHYLIDENE-
064825-20-3
103,460
2-ethylidenedecanal
CCCCCCCCC(=CC)C=O
InChI=1S/C12H22O/c1-3-5-6-7-8-9-10-12(4-2)11-13/h4,11H,3,5-10H2,1-2H3
PGYTZFGVMAOYMQ-UHFFFAOYSA-N
C12H22O
182.3
182.167065
4.6
17.1
147
0
0
1
8
13
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
BUTANEDIOIC ACID, SULFO-, 1-[2-[(12-HYDROXY-1-OXO-9-OCTADECENYL)AMINO]ETHYL] E
065277-54-5
6,436,984
disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
CCCCCCC(C/C=C/CCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-24(30)21(19-23(28)29)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-2/b12-9+;;
LRBYMRRGKYPBDR-ANOGCNOSSA-L
C24H41NNa2O9S
565.6
565.229742
null
181
713
0
2
9
21
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
6-OCTEN-1-OL, 3,7-DIMETHYL-, ACETATE, (S)-
067601-05-2
6,999,975
[(3S)-3,7-dimethyloct-6-enyl] acetate
C[C@@H](CCC=C(C)C)CCOC(=O)C
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1
JOZKFWLRHCDGJA-NSHDSACASA-N
C12H22O2
198.3
198.16198
3.8
26.3
190
0
0
2
7
14
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
3-DECANONE, 1-HYDROXY-
067633-95-8
105,510
1-hydroxydecan-3-one
CCCCCCCC(=O)CCO
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-10(12)8-9-11/h11H,2-9H2,1H3
XDFCZUMLNOYOCH-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
2.4
37.3
110
0
1
2
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PENTANONE, 3-MERCAPTO-
067633-97-0
62,237
3-sulfanylpentan-2-one
CCC(C(=O)C)S
InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3
SZECUQRKLXRGSJ-UHFFFAOYSA-N
C5H10OS
118.2
118.045236
1.2
18.1
70
0
1
2
2
7
null
160.00 to 165.00 °C. @ 760.00 mm Hg
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,6-NONADIENE, 1,1-DIETHOXY-, (E,Z)-
067674-36-6
6,364,671
(2E,6Z)-1,1-diethoxynona-2,6-diene
CC/C=C\CC/C=C/C(OCC)OCC
InChI=1S/C13H24O2/c1-4-7-8-9-10-11-12-13(14-5-2)15-6-3/h7-8,11-13H,4-6,9-10H2,1-3H3/b8-7-,12-11+
GCIRJCKOUVCUBZ-OFALOCIGSA-N
C13H24O2
212.33
212.17763
3.3
18.5
167
0
0
2
9
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
PHOSPHORIC ACID, MONO(2-ETHYLHEXYL) ESTER, COMPD. WITH TERT-DODECANAMINE
067763-14-8
106,783
9,9-dimethyldecan-1-amine;2-ethylhexyl dihydrogen phosphate
CCCCC(CC)COP(=O)(O)O.CC(C)(C)CCCCCCCCN
InChI=1S/C12H27N.C8H19O4P/c1-12(2,3)10-8-6-4-5-7-9-11-13;1-3-5-6-8(4-2)7-12-13(9,10)11/h4-11,13H2,1-3H3;8H,3-7H2,1-2H3,(H2,9,10,11)
HXIYQRSWUCAMDF-UHFFFAOYSA-N
C20H46NO4P
395.6
395.316446
null
92.8
268
0
3
5
15
26
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-NONANONE, 3-(HYDROXYMETHYL)-
067801-33-6
106,823
3-(hydroxymethyl)nonan-2-one
CCCCCCC(CO)C(=O)C
InChI=1S/C10H20O2/c1-3-4-5-6-7-10(8-11)9(2)12/h10-11H,3-8H2,1-2H3
DIZUHEORFPDTIQ-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
2.3
37.3
121
0
1
2
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANAMINIUM, N,N-DIMETHYL-2-[(1-OXOOCTADECYL)OXY]-N-[2-[(1-OXOOCTADECYL)OXY]E
067846-68-8
105,818
dimethyl-bis(2-octadecanoyloxyethyl)azanium chloride
CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChI=1S/C42H84NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1
NUCJYHHDSCEKQN-UHFFFAOYSA-M
C42H84ClNO4
702.6
701.608888
null
52.6
611
0
0
5
40
48
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-METHYL-, ZIRCONIUM(4+) SALT
067893-01-0
171,967
tetrakis(2-methylprop-2-enoate);zirconium(4+)
CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].CC(=C)C(=O)[O-].[Zr+4]
InChI=1S/4C4H6O2.Zr/c4*1-3(2)4(5)6;/h4*1H2,2H3,(H,5,6);/q;;;;+4/p-4
TUPMGGHTDIFOMI-UHFFFAOYSA-J
C16H20O8Zr
431.55
430.020516
null
161
78
0
0
8
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTANE, 3,3-BIS(BROMOMETHYL)-
067969-84-0
106,258
3,3-bis(bromomethyl)pentane
CCC(CC)(CBr)CBr
InChI=1S/C7H14Br2/c1-3-7(4-2,5-8)6-9/h3-6H2,1-2H3
ZIQNZEFIQWBNHV-UHFFFAOYSA-N
C7H14Br2
257.99
257.94418
3.6
0
61
0
0
0
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-DODECENAL
068083-57-8
106,523
dodec-3-enal
CCCCCCCCC=CCC=O
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10,12H,2-8,11H2,1H3
HBBONAOKVLYWBI-UHFFFAOYSA-N
C12H22O
182.3
182.167065
4.4
17.1
127
0
0
1
9
13
null
null
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
ETHANAMINE, N-ETHYL-, PHOSPHATE (1:1)
068109-72-8
176,222
N-ethylethanamine;phosphoric acid
CCNCC.OP(=O)(O)O
InChI=1S/C4H11N.H3O4P/c1-3-5-4-2;1-5(2,3)4/h5H,3-4H2,1-2H3;(H3,1,2,3,4)
ASLNLSYDVOWAFS-UHFFFAOYSA-N
C4H14NO4P
171.13
171.066045
null
89.8
60
0
4
5
2
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CARBONIC ACID, COMPD. WITH 2-AMINO-2-(HYDROXYMETHYL)-1,3-PROPANEDIOL (1:2)
068123-29-5
106,647
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);carbonic acid
C(C(CO)(CO)N)O.C(C(CO)(CO)N)O.C(=O)(O)O
InChI=1S/2C4H11NO3.CH2O3/c2*5-4(1-6,2-7)3-8;2-1(3)4/h2*6-8H,1-3,5H2;(H2,2,3,4)
GYQWVHROHDZXRS-UHFFFAOYSA-N
C9H24N2O9
304.3
304.14818
null
231
80
0
10
11
6
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ISOOCTADECANAMIDE, N-[2-[(2-AMINOETHYL)AMINO]ETHYL]-
068133-06-2
109,516
N-[2-(2-aminoethylamino)ethyl]-16-methylheptadecanamide
CC(C)CCCCCCCCCCCCCCC(=O)NCCNCCN
InChI=1S/C22H47N3O/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)25-20-19-24-18-17-23/h21,24H,3-20,23H2,1-2H3,(H,25,26)
RKMFMBSBWOHLPQ-UHFFFAOYSA-N
C22H47N3O
369.6
369.371913
6.3
67.2
295
0
3
3
20
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, BIS(2-ETHYLHEXYL) ESTER, COMPD. WITH TERT-DODECANAMINE (1:1)
068155-99-7
22,833,399
bis(2-ethylhexyl) hydrogen phosphate;9,9-dimethyldecan-1-amine
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.CC(C)(C)CCCCCCCCN
InChI=1S/C16H35O4P.C12H27N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-12(2,3)10-8-6-4-5-7-9-11-13/h15-16H,5-14H2,1-4H3,(H,17,18);4-11,13H2,1-3H3
HBZGWNIYRGIOLH-UHFFFAOYSA-N
C28H62NO4P
507.8
507.441647
null
81.8
362
0
2
5
22
34
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-DECYL-.OMEGA.-HYDROXY-, PHOSPHATE, SODIUM SA
068186-37-8
23,674,315
sodium;2-decoxyethanol;dihydrogen phosphate
CCCCCCCCCCOCCO.OP(=O)(O)[O-].[Na+]
InChI=1S/C12H26O2.Na.H3O4P/c1-2-3-4-5-6-7-8-9-11-14-12-10-13;;1-5(2,3)4/h13H,2-12H2,1H3;;(H3,1,2,3,4)/q;+1;/p-1
IPOPMWIDSZCBEN-UHFFFAOYSA-M
C12H28NaO6P
322.31
322.15212
null
110
156
0
3
6
11
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, ISOOCTYL ESTER, SODIUM SALT
068186-56-1
176,302
sodium;hydrogen phosphate;6-methylheptan-1-ol
CC(C)CCCCCO.OP(=O)([O-])[O-].[Na+]
InChI=1S/C8H18O.Na.H3O4P/c1-8(2)6-4-3-5-7-9;;1-5(2,3)4/h8-9H,3-7H2,1-2H3;;(H3,1,2,3,4)/q;+1;/p-2
BGDGYNIAISBJHX-UHFFFAOYSA-L
C8H19NaO5P-
249.2
249.08678
null
104
97
-1
2
5
5
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
5-DECYN-1-OL
068274-97-5
109,957
dec-5-yn-1-ol
CCCCC#CCCCCO
InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-4,7-10H2,1H3
RNTNGQCWAKHVKO-UHFFFAOYSA-N
C10H18O
154.25
154.135765
2.9
20.2
126
0
1
1
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFUROUS ACID, PALLADIUM(2+) POTASSIUM SALT (2:1:2)
068310-13-4
11,963,218
dipotassium;palladium(2+);disulfite
[O-]S(=O)[O-].[O-]S(=O)[O-].[K+].[K+].[Pd+2]
InChI=1S/2K.2H2O3S.Pd/c;;2*1-4(2)3;/h;;2*(H2,1,2,3);/q2*+1;;;+2/p-4
DQANBGFHSMNUGH-UHFFFAOYSA-J
K2O6PdS2
344.7
343.74452
null
165
18
0
0
8
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-OCTADECENAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-, (Z)-, MONOACETATE (SALT
068310-43-0
6,437,526
acetic acid;(Z)-N-[2-(2-hydroxyethylamino)ethyl]octadec-9-enamide
CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCO.CC(=O)O
InChI=1S/C22H44N2O2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-18-23-20-21-25;1-2(3)4/h9-10,23,25H,2-8,11-21H2,1H3,(H,24,26);1H3,(H,3,4)/b10-9-;
JRYIVRMKRNIHLE-KVVVOXFISA-N
C24H48N2O4
428.6
428.361408
null
98.7
350
0
4
5
20
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, ISODECYL ESTER, POTASSIUM SALT
068389-40-2
111,569
dipotassium;8-methylnonyl phosphate
CC(C)CCCCCCCOP(=O)([O-])[O-].[K+].[K+]
InChI=1S/C10H23O4P.2K/c1-10(2)8-6-4-3-5-7-9-14-15(11,12)13;;/h10H,3-9H2,1-2H3,(H2,11,12,13);;/q;2*+1/p-2
NCZSRRBODSIEAI-UHFFFAOYSA-L
C10H21K2O4P
314.44
314.045159
null
72.4
176
0
0
4
8
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, MONODECYL ESTER, POTASSIUM SALT
068427-32-7
23,668,693
potassium decyl hydrogen phosphate
CCCCCCCCCCOP(=O)(O)[O-].[K+]
InChI=1S/C10H23O4P.K/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;/h2-10H2,1H3,(H2,11,12,13);/q;+1/p-1
DSQQMDYFAZUMFS-UHFFFAOYSA-M
C10H22KO4P
276.35
276.089278
null
69.6
190
0
1
4
10
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TITANIUM, TRIS(OCTADECANOATO-O)(2-PROPANOLATO)-, (T-4)-
068443-53-8
172,133
tris(octadecanoic acid);propan-2-ol;titanium
CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CC(C)O.[Ti]
InChI=1S/3C18H36O2.C3H8O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4;/h3*2-17H2,1H3,(H,19,20);3-4H,1-2H3;
CAQIWIAAHXOQOS-UHFFFAOYSA-N
C57H116O7Ti
961.4
960.820047
null
132
764
0
4
7
48
65
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-DECEN-1-OL, PROPANOATE
068480-06-8
110,365
dec-9-enyl propanoate
CCC(=O)OCCCCCCCCC=C
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3H,1,4-12H2,2H3
HAZMLFDAVHDYKJ-UHFFFAOYSA-N
C13H24O2
212.33
212.17763
4.6
26.3
164
0
0
2
11
15
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-TRIDECEN-1-OL
068480-25-1
110,370
tridec-2-en-1-ol
CCCCCCCCCCC=CCO
InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3
VPYJHNADOJDSGU-UHFFFAOYSA-N
C13H26O
198.34
198.198365
5.2
20.2
118
0
1
1
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODECANOIC ACID, CHROMIUM(3+) SALT
068683-16-9
111,513
chromium(3+);tris(3,3,5,5-tetramethylhexanoate)
CC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].CC(C)(C)CC(C)(C)CC(=O)[O-].[Cr+3]
InChI=1S/3C10H20O2.Cr/c3*1-9(2,3)7-10(4,5)6-8(11)12;/h3*6-7H2,1-5H3,(H,11,12);/q;;;+3/p-3
ZJUZSYOZFGLOCJ-UHFFFAOYSA-K
C30H57CrO6
565.8
565.356019
null
120
158
0
0
6
9
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
1,6,10,14-HEXADECATETRAEN-3-OL, 3,7,11,15-TETRAMETHYL-
068931-30-6
92,862
3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
CC(=CCCC(=CCCC(=CCCC(C)(C=C)O)C)C)C
InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3
IQDXAJNQKSIPGB-UHFFFAOYSA-N
C20H34O
290.5
290.260966
6.4
20.2
394
0
1
1
10
21
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1-TETRADECANOL, PHOSPHATE
069029-24-9
112,233
phosphoric acid;tetradecan-1-ol
CCCCCCCCCCCCCCO.OP(=O)(O)O
InChI=1S/C14H30O.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;1-5(2,3)4/h15H,2-14H2,1H3;(H3,1,2,3,4)
AHYMGPOCPISKEG-UHFFFAOYSA-N
C14H33O5P
312.38
312.206561
null
98
151
0
4
5
12
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANESULFONIC ACID, 2-[[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)ETHYL]AMINO]-, MONOSO
070331-82-7
23,702,152
sodium 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethanesulfonate
C(CS(=O)(=O)[O-])NC(CO)(CO)CO.[Na+]
InChI=1S/C6H15NO6S.Na/c8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h7-10H,1-5H2,(H,11,12,13);/q;+1/p-1
GUXMFAHOYNRHBI-UHFFFAOYSA-M
C6H14NNaO6S
251.24
251.043953
null
138
239
0
4
7
7
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SILANE, DIMETHOXYMETHYLOCTADECYL-
070851-50-2
116,906
dimethoxy-methyl-octadecylsilane
CCCCCCCCCCCCCCCCCC[Si](C)(OC)OC
InChI=1S/C21H46O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4,22-2)23-3/h5-21H2,1-4H3
UBCPEZPOCJYHPM-UHFFFAOYSA-N
C21H46O2Si
358.7
358.326707
null
18.5
242
0
0
2
19
24
null
null
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
4,8-DIMETHYL-4,9-DECADIENAL
071077-31-1
116,736
4,8-dimethyldeca-4,9-dienal
CC(CCC=C(C)CCC=O)C=C
InChI=1S/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3
QVEOSYKPYFNQAZ-UHFFFAOYSA-N
C12H20O
180.29
180.151415
3.5
17.1
180
0
0
1
7
13
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
5,7-OCTADIEN-2-OL, 2,6-DIMETHYL-, ACETATE
072214-23-4
6,112,709
[(5E)-2,6-dimethylocta-5,7-dien-2-yl] acetate
C/C(=C\CCC(C)(C)OC(=O)C)/C=C
InChI=1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6,8H,1,7,9H2,2-5H3/b10-8+
JAVBVYXSVDXAQK-CSKARUKUSA-N
C12H20O2
196.29
196.14633
3.5
26.3
237
0
0
2
6
14
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPENOIC ACID, 2-METHYL-, 1,12-DODECANEDIYL ESTER
072829-09-5
175,191
12-(2-methylprop-2-enoyloxy)dodecyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCCCCCCCCCCCOC(=O)C(=C)C
InChI=1S/C20H34O4/c1-17(2)19(21)23-15-13-11-9-7-5-6-8-10-12-14-16-24-20(22)18(3)4/h1,3,5-16H2,2,4H3
HYQASEVIBPSPMK-UHFFFAOYSA-N
C20H34O4
338.5
338.24571
6.6
52.6
360
0
0
4
17
24
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
10-UNDECENAL, 2-ETHYLIDENE-
072894-14-5
6,441,357
(2E)-2-ethylideneundec-10-enal
C/C=C(\CCCCCCCC=C)/C=O
InChI=1S/C13H22O/c1-3-5-6-7-8-9-10-11-13(4-2)12-14/h3-4,12H,1,5-11H2,2H3/b13-4+
BGAYGLVXLJBTTR-YIXHJXPBSA-N
C13H22O
194.31
194.167065
4.6
17.1
180
0
0
1
9
14
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
HEXANOIC ACID, 2-ETHYL-, NEODYMIUM(3+) SALT
073227-23-3
175,417
tris(2-ethylhexanoate);neodymium(3+)
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Nd+3]
InChI=1S/3C8H16O2.Nd/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
QBKTXRLYEHZACW-UHFFFAOYSA-K
C24H45NdO6
573.9
571.22934
null
120
93
0
0
6
12
31
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM POLYACRYLATE
076774-25-9
156,594,549
null
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)O.C=CC(=O)O.[Na]
InChI=1S/C15H20O6.2C3H4O2.Na/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;2*1-2-3(4)5;/h5-7H,1-3,8-11H2,4H3;2*2H,1H2,(H,4,5);
IGXOQBDSESNDFR-UHFFFAOYSA-N
C21H28NaO10
463.4
463.158016
null
154
420
0
2
10
15
32
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
8-OXA-3,5-DITHIA-4-PHOSPHATETRADECANOIC ACID, 10-ETHYL-4-[[2-[(2-ETHYLHEXYL)OX
083547-95-9
93,477
2-ethylhexyl 2-bis[[2-(2-ethylhexoxy)-2-oxoethyl]sulfanyl]phosphorylsulfanylacetate
CCCCC(CC)COC(=O)CSP(=O)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC
InChI=1S/C30H57O7PS3/c1-7-13-16-25(10-4)19-35-28(31)22-39-38(34,40-23-29(32)36-20-26(11-5)17-14-8-2)41-24-30(33)37-21-27(12-6)18-15-9-3/h25-27H,7-24H2,1-6H3
VCEOZBZYQYAEMK-UHFFFAOYSA-N
C30H57O7PS3
656.9
656.300405
9.8
172
658
0
0
10
30
41
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
Butanoic acid, 2-amino-4-(S-butylsulfonimidoyl)-, (2S)-
083730-53-4
119,565
(2S)-2-amino-4-(butylsulfonimidoyl)butanoic acid
CCCCS(=N)(=O)CC[C@@H](C(=O)O)N
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1
KJQFBVYMGADDTQ-CVSPRKDYSA-N
C8H18N2O3S
222.31
222.103814
-0.6
113
284
0
3
5
7
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ACETIC ACID, HYDROXYPHOSPHONO-, DISODIUM SALT
128192-25-6
44,146,446
disodium;2-hydroxy-2-[hydroxy(oxido)phosphoryl]acetate
C(C(=O)[O-])(O)P(=O)(O)[O-].[Na+].[Na+]
InChI=1S/C2H5O6P.2Na/c3-1(4)2(5)9(6,7)8;;/h2,5H,(H,3,4)(H2,6,7,8);;/q;2*+1/p-2
GVSZDFZHFPPZNV-UHFFFAOYSA-L
C2H3Na2O6P
199.99
199.946263
null
121
149
0
2
6
1
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
HYDROXYPROPYL ETHYLENEDIAMINE
000102-60-3
7,615
1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol
CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3
NSOXQYCFHDMMGV-UHFFFAOYSA-N
C14H32N2O4
292.41
292.236208
-0.7
87.4
199
0
4
6
11
20
null
190 °C @ 1.0 MM HG
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DIISOBUTYL FUMARATE
007283-69-4
5,373,437
bis(2-methylpropyl) (E)-but-2-enedioate
CC(C)COC(=O)/C=C/C(=O)OCC(C)C
InChI=1S/C12H20O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
RSRICHZMFPHXLE-AATRIKPKSA-N
C12H20O4
228.28
228.136159
2.9
52.6
228
0
0
4
8
16
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
HEPTAKIS(DIPROPYLENEGLYCOL)-TRIPHOSPHATE
013474-96-9
73,357,743
bis[1-[2-[bis[1-(2-hydroxypropoxy)propan-2-yloxy]phosphanyloxy]propoxy]propan-2-yl] 1-(2-hydroxypropoxy)propan-2-yl phosphite
CC(COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)O)O
InChI=1S/C42H89O21P3/c1-29(43)15-48-20-34(6)55-64(56-35(7)21-49-16-30(2)44)60-39(11)25-53-27-41(13)62-66(59-38(10)24-52-19-33(5)47)63-42(14)28-54-26-40(12)61-65(57-36(8)22-50-17-31(3)45)58-37(9)23-51-18-32(4)46/h29-47H,15-28H2,1-14H3
YUQUMZODFSNECB-UHFFFAOYSA-N
C42H89O21P3
1,023.1
1,022.510921
1.4
249
989
0
5
21
46
66
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIOCTYL CITRATE
007147-34-4
95,243
tris(2-ethylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(C(=O)OCC(CC)CCCC)O
InChI=1S/C30H56O7/c1-7-13-16-24(10-4)21-35-27(31)19-30(34,29(33)37-23-26(12-6)18-15-9-3)20-28(32)36-22-25(11-5)17-14-8-2/h24-26,34H,7-23H2,1-6H3
DUHIKWRPAQIIBL-UHFFFAOYSA-N
C30H56O7
528.8
528.402604
8.4
99.1
585
0
1
7
26
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
COLESTIPOL HYDROCHLORIDE
037296-80-3
3,084,661
N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;hydrochloride
C(CNCCNCCNCCN)N.Cl
InChI=1S/C8H23N5.ClH/c9-1-3-11-5-7-13-8-6-12-4-2-10;/h11-13H,1-10H2;1H
GACQNVJDWUAPFY-UHFFFAOYSA-N
C8H24ClN5
225.76
225.172024
null
88.1
78
0
6
5
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SODIUM METHYL METHYLPHOSPHONATE
073750-69-3
21,062,327
sodium methoxy(methyl)phosphinate
COP(=O)(C)[O-].[Na+]
InChI=1S/C2H7O3P.Na/c1-5-6(2,3)4;/h1-2H3,(H,3,4);/q;+1/p-1
QXYBOLJMIMSFLE-UHFFFAOYSA-M
C2H6NaO3P
132.03
131.995225
null
49.4
83
0
0
3
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LYS-LYS DIHYDROCHLORIDE [N(2)-L-LYSYL-L-LYSINE DIHYDROCHLORIDE]
052123-30-5
19,031,621
6-amino-2-(2,6-diaminohexanoylamino)hexanoic acid;dihydrochloride
C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)N.Cl.Cl
InChI=1S/C12H26N4O3.2ClH/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14;;/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19);2*1H
LXQFWEBCTJENGB-UHFFFAOYSA-N
C12H28Cl2N4O3
347.28
346.153846
null
144
274
0
7
6
11
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DEITHOXY DI(EHTYLMETHYLKETOXIME) SILANE
093917-75-0
94,704
bis(butan-2-ylideneamino) diethyl silicate
CCC(=NO[Si](OCC)(OCC)ON=C(C)CC)C
InChI=1S/C12H26N2O4Si/c1-7-11(5)13-17-19(15-9-3,16-10-4)18-14-12(6)8-2/h7-10H2,1-6H3
HEZFQVMOIROEFN-UHFFFAOYSA-N
C12H26N2O4Si
290.43
290.166184
null
61.6
278
0
0
6
10
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
FLUOROAPATITE
001306-05-4
10,207,414
pentacalcium;fluoride;triphosphate
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[F-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChI=1S/5Ca.FH.3H3O4P/c;;;;;;3*1-5(2,3)4/h;;;;;1H;3*(H3,1,2,3,4)/q5*+2;;;;/p-10
VSIIXMUUUJUKCM-UHFFFAOYSA-D
Ca5FO12P3
504.3
503.671619
null
259
36
0
0
13
0
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LITHIUM FORMATE MONOHYDRATE
006108-23-2
23,702,287
lithium;formate;hydrate
[Li+].C(=O)[O-].O
InChI=1S/CH2O2.Li.H2O/c2-1-3;;/h1H,(H,2,3);;1H2/q;+1;/p-1
RDAKCPVJSPEDON-UHFFFAOYSA-M
CH3LiO3
70
70.024222
null
41.1
13
0
1
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CHOLINE DIHYDROGEN PHOSPHATE
083846-92-8
150,067
dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
C[N+](C)(C)CCO.OP(=O)(O)[O-]
InChI=1S/C5H14NO.H3O4P/c1-6(2,3)4-5-7;1-5(2,3)4/h7H,4-5H2,1-3H3;(H3,1,2,3,4)/q+1;/p-1
LPPJNZJBKFSQGA-UHFFFAOYSA-M
C5H16NO5P
201.16
201.07661
null
101
96
0
3
5
2
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ETHYLAMMONIUM NITRATE
022113-86-6
193,581
ethanamine;nitric acid
CCN.[N+](=O)(O)[O-]
InChI=1S/C2H7N.HNO3/c1-2-3;2-1(3)4/h2-3H2,1H3;(H,2,3,4)
NWMKOQWBSZQAMG-UHFFFAOYSA-N
C2H8N2O3
108.1
108.053492
null
92.1
27
0
2
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(2,2-DIMETHYL-1,3-POLY(OXY(METHYL-1,2-ETHANEDIYL)), ALPHA,ALPHA'
084170-74-1
174,364
3-[2,2-dimethyl-3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CC(C)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChI=1S/C17H28O6/c1-5-15(18)22-11-7-9-20-13-17(3,4)14-21-10-8-12-23-16(19)6-2/h5-6H,1-2,7-14H2,3-4H3
NQGDHQASSFDDLD-UHFFFAOYSA-N
C17H28O6
328.4
328.188589
2.8
71.1
341
0
0
6
16
23
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
AMMONIUM HEXAFLUOROSTANNATE
016919-24-7
126,456,180
null
N.N.[F-].[F-].[F-].[F-].[F-].[F-].[Sn]
InChI=1S/6FH.2H3N.Sn/h6*1H;2*1H3;/p-6
KAEXQPDUSTVKME-UHFFFAOYSA-H
F6H6N2Sn-6
266.76
267.94572
null
2
0
-6
2
8
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-DIBROMO-1-FLUOROETHANE (C2H3BR2F)
000358-97-4
78,985
1,2-dibromo-1-fluoroethane
C(C(F)Br)Br
InChI=1S/C2H3Br2F/c3-1-2(4)5/h2H,1H2
MZYSDQJCGXPRJB-UHFFFAOYSA-N
C2H3Br2F
205.85
205.8565
2.3
0
23
0
0
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
MET-ALA-SER
017351-33-6
444,641
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N
InChI=1S/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t6-,7-,8-/m0/s1
WXHHTBVYQOSYSL-FXQIFTODSA-N
C11H21N3O5S
307.37
307.120192
-4.4
167
353
0
5
7
9
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(3-TRIETHOXYSILYLPROPYL)-4-HYDROXYBUTYRAMIDE
156214-80-1
2,760,693
4-hydroxy-N-(3-triethoxysilylpropyl)butanamide
CCO[Si](CCCNC(=O)CCCO)(OCC)OCC
InChI=1S/C13H29NO5Si/c1-4-17-20(18-5-2,19-6-3)12-8-10-14-13(16)9-7-11-15/h15H,4-12H2,1-3H3,(H,14,16)
QKDAMFXBOUOVMF-UHFFFAOYSA-N
C13H29NO5Si
307.46
307.1815
null
77
236
0
2
5
13
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SUCCINALDEHYDIC ACID
000692-29-5
1,112
4-oxobutanoic acid
C(CC(=O)O)C=O
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
UIUJIQZEACWQSV-UHFFFAOYSA-N
C4H6O3
102.09
102.031694
-0.8
54.4
77
0
1
3
3
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
5-(DITHYLAMINO)-2-PENTANONE
000105-14-6
7,739
5-(diethylamino)pentan-2-one
CCN(CC)CCCC(=O)C
InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3
GRGNJBKJCVOFEO-UHFFFAOYSA-N
C9H19NO
157.25
157.146664
1
20.3
108
0
0
2
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2-DIMETHYLBUTYRIC ACID
000595-37-9
11,684
2,2-dimethylbutanoic acid
CCC(C)(C)C(=O)O
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
VUAXHMVRKOTJKP-UHFFFAOYSA-N
C6H12O2
116.16
116.08373
1.5
37.3
94
0
1
2
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,3-DIETHYLUREA
000623-76-7
12,194
1,3-diethylurea
CCNC(=O)NCC
InChI=1S/C5H12N2O/c1-3-6-5(8)7-4-2/h3-4H2,1-2H3,(H2,6,7,8)
ZWAVGZYKJNOTPX-UHFFFAOYSA-N
C5H12N2O
116.16
116.094963
0.1
41.1
64
0
2
1
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
VINYL SULFOXIDE
001115-15-7
14,217
1-ethenylsulfinylethene
C=CS(=O)C=C
InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2
HQSMEHLVLOGBCK-UHFFFAOYSA-N
C4H6OS
102.16
102.013936
0.6
36.3
75
0
0
2
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(BIS(2-CHLOROETHYL)SULFOXIDE)
005819-08-9
22,070
1-chloro-2-(2-chloroethylsulfinyl)ethane
C(CCl)S(=O)CCCl
InChI=1S/C4H8Cl2OS/c5-1-3-8(7)4-2-6/h1-4H2
NOMHBBFEJSVGSC-UHFFFAOYSA-N
C4H8Cl2OS
175.08
173.967291
0.4
36.3
68
0
0
2
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFURIC ACID, ZIRCONIUM(4+) SALT (2:1), TETRAHYDRATE
007446-31-3
23,219,663
zirconium(4+);disulfate;tetrahydrate
O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4]
InChI=1S/2H2O4S.4H2O.Zr/c2*1-5(2,3)4;;;;;/h2*(H2,1,2,3,4);4*1H2;/q;;;;;;+4/p-4
NLOQZPHAWQDLQW-UHFFFAOYSA-J
H8O12S2Zr
355.4
353.850417
null
181
62
0
4
12
0
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
AMMONIUM PHOSPHOMOLYBDATE
012026-66-3
90,479,084
triazanium;dodecakis(trioxomolybdenum);phosphate
[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])[O-].O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O.O=[Mo](=O)=O
InChI=1S/12Mo.3H3N.H3O4P.36O/c;;;;;;;;;;;;;;;1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;3*1H3;(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
RIAJLMJRHLGNMZ-UHFFFAOYSA-N
H12Mo12N3O40P
1,876.5
1,874.742887
null
704
98
0
3
40
0
56
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIETHYL [(METHYLTHIO)METHYL]PHOSPHONATE
028460-01-7
520,377
1-[ethoxy(methylsulfanylmethyl)phosphoryl]oxyethane
CCOP(=O)(CSC)OCC
InChI=1S/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3
RAABCCZMKIIGJW-UHFFFAOYSA-N
C6H15O3PS
198.22
198.047953
1
60.8
130
0
0
4
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-HEPTADECAFLUORODEC-1-ENE
021652-58-4
88,990
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-ene
C=CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C10H3F17/c1-2-3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h2H,1H2
NKAMGQZDVMQEJL-UHFFFAOYSA-N
C10H3F17
446.1
445.996329
6.7
0
565
0
0
17
7
27
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N,N'-1,2-ETHANEDIYLIDENEBIS(2-METHYL-2-PROPANAMINE)
030834-74-3
141,141
N,N'-ditert-butylethane-1,2-diimine
CC(C)(C)N=CC=NC(C)(C)C
InChI=1S/C10H20N2/c1-9(2,3)11-7-8-12-10(4,5)6/h7-8H,1-6H3
HACCVLBYBQLWMC-UHFFFAOYSA-N
C10H20N2
168.28
168.162649
1.8
24.7
155
0
0
2
3
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTRIUM CHLORIDE HEXAHYDRATE
010025-94-2
202,254
yttrium(3+);trichloride;hexahydrate
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Y+3]
InChI=1S/3ClH.6H2O.Y/h3*1H;6*1H2;/q;;;;;;;;;+3/p-3
IINACGXCEZNYTF-UHFFFAOYSA-K
Cl3H12O6Y
303.35
301.875784
null
6
0
0
6
9
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HOLMIUM CARBONATE
052275-84-0
57,350,480
bis(holmium(3+));tricarbonate;hydrate
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].O.[Ho+3].[Ho+3]
InChI=1S/3CH2O3.2Ho.H2O/c3*2-1(3)4;;;/h3*(H2,2,3,4);;;1H2/q;;;2*+3;/p-6
XXHLSAONJAUANQ-UHFFFAOYSA-H
C3H2Ho2O10
527.9
527.82545
null
191
18
0
1
10
0
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POLY(OXYMETHYLENE) ACETATE
025231-38-3
12,345
acetyloxymethyl acetate
CC(=O)OCOC(=O)C
InChI=1S/C5H8O4/c1-4(6)8-3-9-5(2)7/h3H2,1-2H3
BPGDAMSIGCZZLK-UHFFFAOYSA-N
C5H8O4
132.11
132.042259
0.1
52.6
104
0
0
4
4
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CALCIUM BROMIDE HYDRATE
071626-99-8
17,749,113
calcium;dibromide;hydrate
O.[Ca+2].[Br-].[Br-]
InChI=1S/2BrH.Ca.H2O/h2*1H;;1H2/q;;+2;/p-2
NQMKEZBQFUTOQC-UHFFFAOYSA-L
Br2CaH2O
217.9
217.80778
null
1
0
0
1
3
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM TETRABROMOAURATE(III)
014323-32-1
167,064
potassium;gold(3+);tetrabromide
[K+].[Br-].[Br-].[Br-].[Br-].[Au+3]
InChI=1S/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4
GVZKACIZKAONNB-UHFFFAOYSA-J
AuBr4K
555.68
555.59953
null
0
0
0
0
4
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PRASEODYMIUM(III) CHLORIDE HYDRATE
019423-77-9
16,211,501
trichloropraseodymium;hydrate
O.Cl[Pr](Cl)Cl
InChI=1S/3ClH.H2O.Pr/h3*1H;1H2;/q;;;;+3/p-3
BQRCNEKQNZWNCY-UHFFFAOYSA-K
Cl3H2OPr
265.28
263.82478
null
1
8
0
1
1
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYLTRI-N-BUTYLAMMONIUM BROMIDE
037026-88-3
10,062,191
tributyl(methyl)azanium bromide
CCCC[N+](C)(CCCC)CCCC.[Br-]
InChI=1S/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
DHAWHVVWUNNONG-UHFFFAOYSA-M
C13H30BrN
280.29
279.15616
null
0
98
0
0
1
9
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SULFURIC ACID, PRASEODYMIUM(3+) SALT (3:2)
010277-44-8
165,851
bis(praseodymium(3+));trisulfate
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Pr+3].[Pr+3]
InChI=1S/3H2O4S.2Pr/c3*1-5(2,3)4;;/h3*(H2,1,2,3,4);;/q;;;2*+3/p-6
HWZAHTVZMSRSJE-UHFFFAOYSA-H
O12Pr2S3
570
569.67051
null
266
62
0
0
12
0
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PLATINATE (PT(OH)62-), DISODIUM, (OC-6-11)-
012325-31-4
166,688
disodium;platinum(4+);hexahydroxide
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Na+].[Na+].[Pt+4]
InChI=1S/2Na.6H2O.Pt/h;;6*1H2;/q2*+1;;;;;;;+4/p-6
LDMNYTKHBHFXNG-UHFFFAOYSA-H
H6Na2O6Pt
343.11
342.960771
null
6
0
0
6
6
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
RHODIUM(2+), PENTAAMMINECHLORO-, DICHLORIDE, (OC-6-22)-
013820-95-6
159,699
azane;rhodium(3+);trichloride
N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Rh+3]
InChI=1S/3ClH.5H3N.Rh/h3*1H;5*1H3;/q;;;;;;;;+3/p-3
ICJGGTVWZZBROS-UHFFFAOYSA-K
Cl3H15N5Rh
294.41
292.9448
null
5
0
0
5
8
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-A-PHOSPHATIDYL-L-SERINE
null
9,547,096
(2S)-2-amino-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
TZCPCKNHXULUIY-RGULYWFUSA-N
C42H82NO10P
792.1
791.567635
12.1
172
937
0
3
11
44
54
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
O-T-BUTYL-L-THREONINE
null
6,951,357
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid
C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
NMJINEMBBQVPGY-RITPCOANSA-N
C8H17NO3
175.23
175.120843
-2.1
72.6
162
0
2
4
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-GLYCERIC ACID, CALCIUM SALT HYDRATE
null
752
2,3-dihydroxypropanoic acid
C(C(C(=O)O)O)O
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)
RBNPOMFGQQGHHO-UHFFFAOYSA-N
C3H6O4
106.08
106.026609
-1.5
77.8
69
0
3
4
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRI(N-HEXYL) PHOSPHATE
null
75,666
trihexyl phosphate
CCCCCCOP(=O)(OCCCCCC)OCCCCCC
InChI=1S/C18H39O4P/c1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3
SFENPMLASUEABX-UHFFFAOYSA-N
C18H39O4P
350.5
350.258597
6.5
44.8
241
0
0
4
18
23
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
O-(PROPARGYLOXY)-N-(TRIETHOXYSILYLPROPYL)URETHANE
null
59,324,374
prop-2-ynyl N-(3-triethoxysilylpropyl)carbamate
CCO[Si](CCCNC(=O)OCC#C)(OCC)OCC
InChI=1S/C13H25NO5Si/c1-5-11-16-13(15)14-10-9-12-20(17-6-2,18-7-3)19-8-4/h1H,6-12H2,2-4H3,(H,14,15)
ZMASSMHNNATIBZ-UHFFFAOYSA-N
C13H25NO5Si
303.43
303.150199
null
66
298
0
1
5
12
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL 11-OCTADECENOATE
null
5,364,432
methyl (E)-octadec-11-enoate
CCCCCC/C=C/CCCCCCCCCC(=O)OC
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+
PVVODBCDJBGMJL-CMDGGOBGSA-N
C19H36O2
296.5
296.27153
7.6
26.3
246
0
0
2
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GADOLINIUM ISOPROPOXIDE
null
10,882,218
gadolinium;tris(propan-2-ol)
CC(C)O.CC(C)O.CC(C)O.[Gd]
InChI=1S/3C3H8O.Gd/c3*1-3(2)4;/h3*3-4H,1-2H3;
AGUOFJVRZOIUFG-UHFFFAOYSA-N
C9H24GdO3
337.53
338.09666
null
60.7
51
0
3
3
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-DODECYL-N,N-(DIMETHYLAMMONIO)BUTYRATE
null
11,536,737
4-[dodecyl(dimethyl)azaniumyl]butanoate
CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3
ZFVNBVQBIZJUEY-UHFFFAOYSA-N
C18H37NO2
299.5
299.282429
6.4
40.1
246
0
0
2
14
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-ETHOXYACRYLONITRILE
061310-53-0
5,324,714
(E)-3-ethoxyprop-2-enenitrile
CCO/C=C/C#N
InChI=1S/C5H7NO/c1-2-7-5-3-4-6/h3,5H,2H2,1H3/b5-3+
HUPVIAINOSTNBJ-HWKANZROSA-N
C5H7NO
97.12
97.052764
0.6
33
97
0
0
2
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-HEXENAL, 2-ETHYL-
000645-62-5
5,354,264
(E)-2-ethylhex-2-enal
CCC/C=C(\CC)/C=O
InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+
PYLMCYQHBRSDND-SOFGYWHQSA-N
C8H14O
126.2
126.104465
2.3
17.1
103
0
0
1
4
9
155 °F (NTP, 1992)
347 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
N-BUTYL LACTATE
000138-22-7
8,738
butyl 2-hydroxypropanoate
CCCCOC(=O)C(C)O
InChI=1S/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
MRABAEUHTLLEML-UHFFFAOYSA-N
C7H14O3
146.18
146.094294
1.1
46.5
101
0
1
3
5
10
160 °F (USCG, 1999)
370 °F at 760 mmHg (USCG, 1999)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ACETONYLACETONE
000110-13-4
8,035
hexane-2,5-dione
CC(=O)CCC(=O)C
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
OJVAMHKKJGICOG-UHFFFAOYSA-N
C6H10O2
114.14
114.06808
-0.3
34.1
91
0
0
2
3
8
174 °F (NTP, 1992)
376 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
1
0
OCTYL MERCAPTAN
000111-88-6
8,144
octane-1-thiol
CCCCCCCCS
InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
KZCOBXFFBQJQHH-UHFFFAOYSA-N
C8H18S
146.3
146.112922
4.4
1
43
0
1
1
6
9
115 °F (NIOSH, 2024)
390 °F at 760 mmHg (NIOSH, 2024)
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
CITRONELLAL
000106-23-0
7,794
3,7-dimethyloct-6-enal
CC(CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
NEHNMFOYXAPHSD-UHFFFAOYSA-N
C10H18O
154.25
154.135765
3
17.1
132
0
0
1
5
11
165 °F (74 °C) (CLOSED CUP)
205 °C
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
DIETHYLENE GLYCOL DIETHYL ETHER
000112-36-7
8,179
1-ethoxy-2-(2-ethoxyethoxy)ethane
CCOCCOCCOCC
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
RRQYJINTUHWNHW-UHFFFAOYSA-N
C8H18O3
162.23
162.125594
0.4
27.7
58
0
0
3
8
11
130 °F (NTP, 1992)
372 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0