Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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1
primary_name
string
cas_number
string
cid
int64
iupac_name
string
canonical_smiles
string
inchi
string
inchi_key
string
molecular_formula
string
molecular_weight
float64
exact_mass
float64
xlogp
float64
tpsa
float64
complexity
int64
charge
int64
h_bond_donor_count
int64
h_bond_acceptor_count
int64
rotatable_bond_count
int64
heavy_atom_count
int64
flash_point
string
boiling_point
string
acute_aquatic_toxicity
int64
acute_toxicity_dermal
int64
acute_toxicity_inhalation
int64
acute_toxicity_oral
int64
aspiration_hazard
int64
carcinogenicity
int64
chronic_aquatic_toxicity
int64
eye_damage_irritation
int64
flammable_liquids
int64
flammable_solids
int64
germ_cell_mutagenicity
int64
metal_corrosion
int64
organic_peroxides
int64
reproductive_toxicity
int64
respiratory_sensitization
int64
self_reactive_substances
int64
skin_corrosion_irritation
int64
skin_sensitization
int64
stot_repeated_exposure
int64
stot_single_exposure
int64
3-HYDROXYPIVALIC ACID
004835-90-9
78,548
3-hydroxy-2,2-dimethylpropanoic acid
CC(C)(CO)C(=O)O
InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)
RDFQSFOGKVZWKF-UHFFFAOYSA-N
C5H10O3
118.13
118.062994
0
57.5
95
0
2
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
THULIUM IODIDE (TMI3)
013813-43-9
83,750
triiodothulium
I[Tm](I)I
InChI=1S/3HI.Tm/h3*1H;/q;;;+3/p-3
LZOMHYVAEHYDST-UHFFFAOYSA-K
I3Tm
549.6476
549.6476
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
TRIISODECYL PHOSPHITE
025448-25-3
117,488
tris(8-methylnonyl) phosphite
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C
InChI=1S/C30H63O3P/c1-28(2)22-16-10-7-13-19-25-31-34(32-26-20-14-8-11-17-23-29(3)4)33-27-21-15-9-12-18-24-30(5)6/h28-30H,7-27H2,1-6H3
QEDNBHNWMHJNAB-UHFFFAOYSA-N
C30H63O3P
502.8
502.451483
12.7
27.7
330
0
0
3
27
34
null
null
0
0
0
0
0
0
0
1
0
0
1
0
0
1
0
0
1
1
0
1
2-(2-(2-(2-AMINOETHOXY)ETHOXY)ETHOXY)ETHANOL
086770-74-3
160,103
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanol
C(COCCOCCOCCO)N
InChI=1S/C8H19NO4/c9-1-3-11-5-7-13-8-6-12-4-2-10/h10H,1-9H2
ANOJXMUSDYSKET-UHFFFAOYSA-N
C8H19NO4
193.24
193.131408
-1.8
73.9
92
0
2
5
10
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-Acetyl-DL-leucine
000099-15-0
1,995
2-acetamido-4-methylpentanoic acid
CC(C)CC(C(=O)O)NC(=O)C
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)
WXNXCEHXYPACJF-UHFFFAOYSA-N
C8H15NO3
173.21
173.105193
0.5
66.4
177
0
2
3
4
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BORON-11B OXIDE
077704-22-4
16,212,771
oxo(oxo(11B)oxy)(11B)borane
[11B](=O)O[11B]=O
InChI=1S/B2O3/c3-1-5-2-4/i1+0,2+0
JKWMSGQKBLHBQQ-ZCWHFVSRSA-N
B2O3
70.017
70.003354
null
43.4
34
0
0
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
L-(-)-MALIC ACID SODIUM SALT
068303-40-2
25,113,561
sodium (2S)-2,4-dihydroxy-4-oxobutanoate
C([C@@H](C(=O)[O-])O)C(=O)O.[Na+]
InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1
DOJOZCIMYABYPO-DKWTVANSSA-M
C4H5NaO5
156.07
156.003468
null
97.7
134
0
2
5
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-CHLOROPROPYLAMINE HYDROCHLORIDE
006276-54-6
11,469,095
3-chloropropan-1-amine;hydrochloride
C(CN)CCl.Cl
InChI=1S/C3H8ClN.ClH/c4-2-1-3-5;/h1-3,5H2;1H
IHPRVZKJZGXTBQ-UHFFFAOYSA-N
C3H9Cl2N
130.01
129.011205
null
26
16
0
2
1
2
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
1,3-BIS[3-(DIMETHYLAMINO)PROPYL]UREA
052338-87-1
104,163
1,3-bis[3-(dimethylamino)propyl]urea
CN(C)CCCNC(=O)NCCCN(C)C
InChI=1S/C11H26N4O/c1-14(2)9-5-7-12-11(16)13-8-6-10-15(3)4/h5-10H2,1-4H3,(H2,12,13,16)
FCQPNTOQFPJCMF-UHFFFAOYSA-N
C11H26N4O
230.35
230.210662
0.2
47.6
165
0
2
3
8
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
SUCCINIC-D4 ACID
014493-42-6
12,998,487
2,2,3,3-tetradeuteriobutanedioic acid
[2H]C([2H])(C(=O)O)C([2H])([2H])C(=O)O
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1D2,2D2
KDYFGRWQOYBRFD-LNLMKGTHSA-N
C4H6O4
122.11
122.051716
-0.6
74.6
92
0
2
4
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM ALLYLTRIFLUOROBORATE
233664-53-4
23,664,277
potassium trifluoro(prop-2-enyl)boranuide
[B-](CC=C)(F)(F)F.[K+]
InChI=1S/C3H5BF3.K/c1-2-3-4(5,6)7;/h2H,1,3H2;/q-1;+1
TVPZAMJXLCDMIT-UHFFFAOYSA-N
C3H5BF3K
147.98
148.007346
null
0
69
0
0
4
1
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(CARBOMETHOXY)ETHYLTRIMETHOXYSILANE
076301-00-3
10,198,197
methyl 3-trimethoxysilylpropanoate
COC(=O)CC[Si](OC)(OC)OC
InChI=1S/C7H16O5Si/c1-9-7(8)5-6-13(10-2,11-3)12-4/h5-6H2,1-4H3
XJLTZAGUXSAJCZ-UHFFFAOYSA-N
C7H16O5Si
208.28
208.0767
null
54
149
0
0
5
7
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
AMINOPROPYL TERMINATED POLYDIMETHYLSILOXANE
106214-84-0
15,239,622
3-[[[3-aminopropyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propan-1-amine
C[Si](C)(CCCN)O[Si](C)(C)O[Si](C)(C)CCCN
InChI=1S/C12H34N2O2Si3/c1-17(2,11-7-9-13)15-19(5,6)16-18(3,4)12-8-10-14/h7-14H2,1-6H3
ZWRBLCDTKAWRHT-UHFFFAOYSA-N
C12H34N2O2Si3
322.67
322.192808
null
70.5
237
0
2
4
10
19
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
(+)-2-HYDROXYBUTYRIC ACID
003347-90-8
440,864
(2S)-2-hydroxybutanoic acid
CC[C@@H](C(=O)O)O
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
AFENDNXGAFYKQO-VKHMYHEASA-N
C4H8O3
104.1
104.047344
0.1
57.5
69
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
COBALT DISTEARATE
001002-88-6
6,451,168
cobalt(2+);bis(octadecanoate)
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Co+2]
InChI=1S/2C18H36O2.Co/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
AMFIJXSMYBKJQV-UHFFFAOYSA-L
C36H70CoO4
625.9
625.460604
null
80.3
196
0
0
4
30
41
null
null
0
0
0
0
0
1
1
1
0
0
0
0
0
0
1
0
1
1
0
0
(R)-2-HYDROXYBUTYRIC ACID
020016-85-7
449,265
(2R)-2-hydroxybutanoic acid
CC[C@H](C(=O)O)O
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
AFENDNXGAFYKQO-GSVOUGTGSA-N
C4H8O3
104.1
104.047344
0.1
57.5
69
0
2
3
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(S)-TRANS-2-AMINO-4-(2-AMINOETHOXY)-3- BUTENOIC ACID HYDROCHLORIDE
055720-26-8
16,211,101
(E,2S)-2-amino-4-(2-aminoethoxy)but-3-enoic acid;hydrochloride
C(CO/C=C/[C@@H](C(=O)O)N)N.Cl
InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1
ZDCPLYVEFATMJF-BTIOQYSDSA-N
C6H13ClN2O3
196.63
196.06147
null
98.6
147
0
4
5
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BIS(2-BROMOETHYL) ETHER
005414-19-7
21,521
1-bromo-2-(2-bromoethoxy)ethane
C(CBr)OCCBr
InChI=1S/C4H8Br2O/c5-1-3-7-4-2-6/h1-4H2
FOZVXADQAHVUSV-UHFFFAOYSA-N
C4H8Br2O
231.91
231.89214
1.6
9.2
28
0
0
1
4
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-([2-(2-HYDROXYETHOXY)ETHYL]AMINO)ETHOXY)ETHAN-1-OL(NH-BIS-PEG2)
054384-47-3
12,212,447
2-[2-[2-(2-hydroxyethoxy)ethylamino]ethoxy]ethanol
C(COCCO)NCCOCCO
InChI=1S/C8H19NO4/c10-3-7-12-5-1-9-2-6-13-8-4-11/h9-11H,1-8H2
HPYJVTFKENYYFK-UHFFFAOYSA-N
C8H19NO4
193.24
193.131408
-1.9
71
82
0
3
5
10
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(2-BROMOETHOXY)ETHANOL(BROMO-PEG2-ALCOHOL)
057641-66-4
11,819,432
2-(2-bromoethoxy)ethanol
C(COCCBr)O
InChI=1S/C4H9BrO2/c5-1-3-7-4-2-6/h6H,1-4H2
JTOJLOUPDKBCCH-UHFFFAOYSA-N
C4H9BrO2
169.02
167.97859
0.2
29.5
32
0
1
2
4
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
6-ACETAMIDOHEXANOIC ACID
000057-08-9
2,005
6-acetamidohexanoic acid
CC(=O)NCCCCCC(=O)O
InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
WDSCBUNMANHPFH-UHFFFAOYSA-N
C8H15NO3
173.21
173.105193
0.1
66.4
156
0
2
3
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTADECANAMIDE, N-(2-HYDROXYETHYL)-
000111-57-9
27,902
N-(2-hydroxyethyl)octadecanamide
CCCCCCCCCCCCCCCCCC(=O)NCCO
InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)
OTGQIQQTPXJQRG-UHFFFAOYSA-N
C20H41NO2
327.5
327.31373
7.3
49.3
244
0
2
2
18
23
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPANOL, 1-[(2-AMINOETHYL)AMINO]-
000123-84-2
101,594
1-(2-aminoethylamino)propan-2-ol
CC(CNCCN)O
InChI=1S/C5H14N2O/c1-5(8)4-7-3-2-6/h5,7-8H,2-4,6H2,1H3
CWKVFRNCODQPDB-UHFFFAOYSA-N
C5H14N2O
118.18
118.110613
-1.4
58.3
49
0
3
3
4
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANESULFONIC ACID, 3-CHLORO-2-HYDROXY-, MONOSODIUM SALT
000126-83-0
23,662,382
sodium 3-chloro-2-hydroxypropane-1-sulfonate
C(C(CCl)O)S(=O)(=O)[O-].[Na+]
InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1
TZLNJNUWVOGZJU-UHFFFAOYSA-M
C3H6ClNaO4S
196.59
195.957302
null
85.8
162
0
1
4
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PROPANOIC ACID, 2,2-DICHLORO-, SODIUM SALT
000127-20-8
517,058
sodium 2,2-dichloropropanoate
CC(C(=O)[O-])(Cl)Cl.[Na+]
InChI=1S/C3H4Cl2O2.Na/c1-3(4,5)2(6)7;/h1H3,(H,6,7);/q;+1/p-1
PDEFQWNXOUGDJR-UHFFFAOYSA-M
C3H3Cl2NaO2
164.95
163.940779
null
40.1
93
0
0
2
1
8
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
OCTADECANAMIDE, N-[2-[(2-HYDROXYETHYL)AMINO]ETHYL]-
000141-21-9
8,838
N-[2-(2-hydroxyethylamino)ethyl]octadecanamide
CCCCCCCCCCCCCCCCCC(=O)NCCNCCO
InChI=1S/C22H46N2O2/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/h23,25H,2-21H2,1H3,(H,24,26)
KWTFEBYZFYIHFO-UHFFFAOYSA-N
C22H46N2O2
370.6
370.355929
6.8
61.4
285
0
3
3
21
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
1
0
0
7-OCTEN-1-OL, 3,7-DIMETHYL-
000141-25-3
543,323
3,7-dimethyloct-7-en-1-ol
CC(CCCC(=C)C)CCO
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3
JGQFVRIQXUFPAH-UHFFFAOYSA-N
C10H20O
156.26
156.151415
3.5
20.2
107
0
1
1
6
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
SULFURIC ACID, MONOETHYL ESTER
000540-82-9
6,004
ethyl hydrogen sulfate
CCOS(=O)(=O)O
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
KIWBPDUYBMNFTB-UHFFFAOYSA-N
C2H6O4S
126.13
125.99868
-0.5
72
117
0
1
4
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
HEXADECANAMIDE, N-(2-HYDROXYETHYL)-
000544-31-0
4,671
N-(2-hydroxyethyl)hexadecanamide
CCCCCCCCCCCCCCCC(=O)NCCO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
HXYVTAGFYLMHSO-UHFFFAOYSA-N
C18H37NO2
299.5
299.282429
6.2
49.3
219
0
2
2
16
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANOIC ACID, ZINC SALT
000557-28-8
11,189
zinc propanoate
CCC(=O)[O-].CCC(=O)[O-].[Zn+2]
InChI=1S/2C3H6O2.Zn/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
XDWXRAYGALQIFG-UHFFFAOYSA-L
C6H10O4Zn
211.5
209.987051
null
80.3
34
0
0
4
0
11
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
4-PENTENOIC ACID, 2-ACETYL-, ETHYL ESTER
000610-89-9
95,448
ethyl 2-acetylpent-4-enoate
CCOC(=O)C(CC=C)C(=O)C
InChI=1S/C9H14O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4,8H,1,5-6H2,2-3H3
IXKFNTFJUHTDNE-UHFFFAOYSA-N
C9H14O3
170.21
170.094294
1.7
43.4
184
0
0
3
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-
000624-15-7
4,458
3,7-dimethylocta-2,6-dien-1-ol
CC(=CCCC(=CCO)C)C
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
GLZPCOQZEFWAFX-UHFFFAOYSA-N
C10H18O
154.25
154.135765
2.9
20.2
150
0
1
1
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
PROPANE, 1,1,1,2,3,3,3-HEPTAFLUORO-2-IODO-
000677-69-0
33,978
1,1,1,2,3,3,3-heptafluoro-2-iodopropane
C(C(F)(F)F)(C(F)(F)F)(F)I
InChI=1S/C3F7I/c4-1(11,2(5,6)7)3(8,9)10
BBZVTTKMXRPMHZ-UHFFFAOYSA-N
C3F7I
295.93
295.89329
3.4
0
129
0
0
7
0
11
null
null
1
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
1
TETRADECANEDIOIC ACID
000821-38-5
13,185
tetradecanedioic acid
C(CCCCCCC(=O)O)CCCCCC(=O)O
InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
HQHCYKULIHKCEB-UHFFFAOYSA-N
C14H26O4
258.35
258.183109
4.3
74.6
202
0
2
4
13
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PENTANOIC ACID, 4,4-DIMETHYL-
001118-47-4
14,237
4,4-dimethylpentanoic acid
CC(C)(C)CCC(=O)O
InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
HMMSZUQCCUWXRA-UHFFFAOYSA-N
C7H14O2
130.18
130.09938
1.8
37.3
100
0
1
2
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TIN CHLORIDE
001344-13-4
159,610
tin(4+) tetrachloride
[Cl-].[Cl-].[Cl-].[Cl-].[Sn+4]
InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4
HPGGPRDJHPYFRM-UHFFFAOYSA-J
Cl4Sn
260.5
261.774663
null
0
0
0
0
4
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
1
1
0
PROPANOIC ACID, 3-(DODECYLTHIO)-
001462-52-8
73,834
3-dodecylsulfanylpropanoic acid
CCCCCCCCCCCCSCCC(=O)O
InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)
VKLOPQHLJNFYKK-UHFFFAOYSA-N
C15H30O2S
274.5
274.196651
6
62.6
183
0
1
3
14
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
.BETA.-ALANINE, N-DODECYL-
001462-54-0
15,099
3-(dodecylamino)propanoic acid
CCCCCCCCCCCCNCCC(=O)O
InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18)
AEDQNOLIADXSBB-UHFFFAOYSA-N
C15H31NO2
257.41
257.235479
2.6
49.3
183
0
2
3
14
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, TRI-2-PROPENYL ESTER
001623-19-4
15,390
tris(prop-2-enyl) phosphate
C=CCOP(=O)(OCC=C)OCC=C
InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2
XHGIFBQQEGRTPB-UHFFFAOYSA-N
C9H15O4P
218.19
218.070796
1.5
44.8
199
0
0
4
9
14
null
80 °C @ 0.5 MM HG
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHOSPHORIC ACID, DIPROPYL ESTER
001804-93-9
74,544
dipropyl hydrogen phosphate
CCCOP(=O)(O)OCCC
InChI=1S/C6H15O4P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3,(H,7,8)
QVKQJEWZVQFGIY-UHFFFAOYSA-N
C6H15O4P
182.15
182.070796
0.4
55.8
125
0
1
4
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
ETHANOL, 2-[[2-[(2-AMINOETHYL)AMINO]ETHYL]AMINO]-
001965-29-3
110,301
2-[2-(2-aminoethylamino)ethylamino]ethanol
C(CNCCNCCO)N
InChI=1S/C6H17N3O/c7-1-2-8-3-4-9-5-6-10/h8-10H,1-7H2
HVOBSBRYQIYZNY-UHFFFAOYSA-N
C6H17N3O
147.22
147.137162
-2.3
70.3
61
0
4
4
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHINE SULFIDE, TRIOCTYL-
002551-53-3
75,697
trioctyl(sulfanylidene)-lambda5-phosphane
CCCCCCCCP(=S)(CCCCCCCC)CCCCCCCC
InChI=1S/C24H51PS/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
PIOZWDBMINZWGJ-UHFFFAOYSA-N
C24H51PS
402.7
402.34491
11.4
32.1
266
0
0
1
21
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
N,N-DIMETHYL-1-OCTANAMINE N-OXIDE
002605-78-9
62,451
N,N-dimethyloctan-1-amine oxide
CCCCCCCC[N+](C)(C)[O-]
InChI=1S/C10H23NO/c1-4-5-6-7-8-9-10-11(2,3)12/h4-10H2,1-3H3
RSVIRMFSJVHWJV-UHFFFAOYSA-N
C10H23NO
173.3
173.177964
3.1
18.1
102
0
0
1
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HEPTANOIC ACID, 2-ETHYL-
003274-29-1
18,648
2-ethylheptanoic acid
CCCCCC(CC)C(=O)O
InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
DYWSVUBJGFTOQC-UHFFFAOYSA-N
C9H18O2
158.24
158.13068
3.2
37.3
110
0
1
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
1-HEXADECANOL, DIHYDROGEN PHOSPHATE
003539-43-3
19,059
hexadecyl dihydrogen phosphate
CCCCCCCCCCCCCCCCOP(=O)(O)O
InChI=1S/C16H35O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H2,17,18,19)
ZUVCYFMOHFTGDM-UHFFFAOYSA-N
C16H35O4P
322.42
322.227297
6.2
66.8
253
0
2
4
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
3-HEXANOL, 3,5-DIMETHYL-
004209-91-0
98,266
3,5-dimethylhexan-3-ol
CCC(C)(CC(C)C)O
InChI=1S/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3
INMGJWCKWKKMPN-UHFFFAOYSA-N
C8H18O
130.23
130.135765
2.4
20.2
78
0
1
1
3
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SULFURIC ACID, MONODODECYL ESTER, COMPD. WITH 2-AMINOETHANOL (1:1)
004722-98-9
78,449
2-aminoethanol;dodecyl hydrogen sulfate
CCCCCCCCCCCCOS(=O)(=O)O.C(CO)N
InChI=1S/C12H26O4S.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;3-1-2-4/h2-12H2,1H3,(H,13,14,15);4H,1-3H2
QVBODZPPYSSMEL-UHFFFAOYSA-N
C14H33NO5S
327.48
327.207944
null
118
254
0
3
6
13
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
5-HEPTEN-2-OL, 2,6-DIMETHYL-
006090-15-9
80,183
2,6-dimethylhept-5-en-2-ol
CC(=CCCC(C)(C)O)C
InChI=1S/C9H18O/c1-8(2)6-5-7-9(3,4)10/h6,10H,5,7H2,1-4H3
URIIVOSFQJXLPT-UHFFFAOYSA-N
C9H18O
142.24
142.135765
2.5
20.2
119
0
1
1
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
7-OCTEN-1-OL, 3,7-DIMETHYL-, (S)-
006812-78-8
81,263
(3S)-3,7-dimethyloct-7-en-1-ol
C[C@@H](CCCC(=C)C)CCO
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1
JGQFVRIQXUFPAH-JTQLQIEISA-N
C10H20O
156.26
156.151415
3.5
20.2
107
0
1
1
6
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
3-DODECANOL, 3,7,11-TRIMETHYL-
007278-65-1
23,701
3,7,11-trimethyldodecan-3-ol
CCC(C)(CCCC(C)CCCC(C)C)O
InChI=1S/C15H32O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h13-14,16H,6-12H2,1-5H3
NUKWKMGANFONQP-UHFFFAOYSA-N
C15H32O
228.41
228.245316
5.7
20.2
165
0
1
1
9
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BUTENEDIOIC ACID (Z)-, MONO(2-ETHYLHEXYL) ESTER
007423-42-9
5,365,056
(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoic acid
CCCCC(CC)COC(=O)/C=C\C(=O)O
InChI=1S/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
IQBLWPLYPNOTJC-FPLPWBNLSA-N
C12H20O4
228.28
228.136159
3
63.6
245
0
1
4
9
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
HEXADECANAMIDE, N,N-BIS(2-HYDROXYETHYL)-
007545-24-6
82,046
N,N-bis(2-hydroxyethyl)hexadecanamide
CCCCCCCCCCCCCCCC(=O)N(CCO)CCO
InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(24)21(16-18-22)17-19-23/h22-23H,2-19H2,1H3
VJESJEJNMGVQLZ-UHFFFAOYSA-N
C20H41NO3
343.5
343.308644
5.7
60.8
266
0
2
3
18
24
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINE, 3-(DODECYLOXY)-
007617-74-5
65,596
3-dodecoxypropan-1-amine
CCCCCCCCCCCCOCCCN
InChI=1S/C15H33NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3
ZRJOUVOXPWNFOF-UHFFFAOYSA-N
C15H33NO
243.43
243.256215
5.1
35.3
128
0
1
2
14
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-OCTADECEN-1-OL, DIHYDROGEN PHOSPHATE, (Z)-
007722-71-6
6,436,357
[(Z)-octadec-9-enyl] dihydrogen phosphate
CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChI=1S/C18H37O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h9-10H,2-8,11-18H2,1H3,(H2,19,20,21)/b10-9-
MEESPVWIOBCLJW-KTKRTIGZSA-N
C18H37O4P
348.5
348.242947
6.3
66.8
312
0
2
4
17
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, COPPER(2+) SALT (2:3)
007798-23-4
86,469
tricopper diphosphate
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2]
InChI=1S/3Cu.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
GQDHEYWVLBJKBA-UHFFFAOYSA-H
Cu3O8P2
380.58
380.69382
null
173
36
0
0
8
0
13
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
FICIN
009001-33-6
129,630,591
fluoro-[(imino-lambda3-iodanyl)methylidene]-lambda3-iodane
C(=IF)I=N
InChI=1S/CH2FI2N/c2-3-1-4-5/h1,5H
POTUGHMKJGOKRI-UHFFFAOYSA-N
CH2FI2N
300.841
300.82607
2
23.9
51
0
1
2
1
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
AMINOACYLASE
009012-37-7
129,012,201
molecular hydrogen
[HH].[HH].[HH]
InChI=1S/3H2/h3*1H
PKPFMBDWLJKOEO-UHFFFAOYSA-N
H6
6.048
6.04695
null
0
0
0
0
0
0
0
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
COBALT TITANIUM OXIDE (COTIO3)
012017-01-5
159,395
cobalt(2+);tris(oxygen(2-));titanium(4+)
[O-2].[O-2].[O-2].[Ti+4].[Co+2]
InChI=1S/Co.3O.Ti/q+2;3*-2;+4
LFSBSHDDAGNCTM-UHFFFAOYSA-N
CoO3Ti
154.798
154.865878
null
3
0
0
0
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
COBALT TITANIUM OXIDE (CO2TIO4)
012017-38-8
155,491,167
bis(cobalt(2+));tetrakis(oxygen(2-));titanium
[O-2].[O-2].[O-2].[O-2].[Ti].[Co+2].[Co+2]
InChI=1S/2Co.4O.Ti/q2*+2;4*-2;
XPEYSUHPJRBMAV-UHFFFAOYSA-N
Co2O4Ti-4
229.73
229.793986
null
4
0
-4
0
4
0
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
1
1
0
1
CALCIUM OXIDE SILICATE (CA3O(SIO4))
012168-85-3
25,523
dicalcium;oxocalcium;silicate
[O-][Si]([O-])([O-])[O-].O=[Ca].[Ca+2].[Ca+2]
InChI=1S/3Ca.O4Si.O/c;;;1-5(2,3)4;/q;2*+2;-4;
BCAARMUWIRURQS-UHFFFAOYSA-N
Ca3O5Si
228.32
227.839272
null
109
21
0
0
5
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
CHROMIUM HYDROXIDE SULFATE (CR(OH)(SO4))
012336-95-7
61,561
chromium(3+);hydroxide;sulfate
[OH-].[O-]S(=O)(=O)[O-].[Cr+3]
InChI=1S/Cr.H2O4S.H2O/c;1-5(2,3)4;/h;(H2,1,2,3,4);1H2/q+3;;/p-3
DSHWASKZZBZKOE-UHFFFAOYSA-K
CrHO5S
165.07
164.894974
null
89.6
62
0
1
5
0
7
null
null
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
1
BUTANEDIOIC ACID, SULFO-, TRISODIUM SALT
013419-59-5
61,598
trisodium;2-sulfonatobutanedioate
C(C(C(=O)[O-])S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChI=1S/C4H6O7S.3Na/c5-3(6)1-2(4(7)8)12(9,10)11;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;/q;3*+1/p-3
ZXGOACRTCPRVON-UHFFFAOYSA-K
C4H3Na3O7S
264.1
263.929257
null
146
259
0
0
7
1
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
(T-4)-TETRAFLUOROALUMINATE(1-) POTASSIUM
014484-69-6
16,714,211
potassium tetrafluoroalumanuide
F[Al-](F)(F)F.[K+]
InChI=1S/Al.4FH.K/h;4*1H;/q+3;;;;;+1/p-4
SKFYTVYMYJCRET-UHFFFAOYSA-J
AlF4K
142.0735
141.938858
null
0
19
0
0
5
0
6
null
null
0
0
1
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
1
HEXANOIC ACID, 2-ETHYL-, LITHIUM SALT
015590-62-2
23,672,311
lithium 2-ethylhexanoate
[Li+].CCCCC(CC)C(=O)[O-]
InChI=1S/C8H16O2.Li/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
MAZKNBXUMANNDL-UHFFFAOYSA-M
C8H15LiO2
150.2
150.123208
null
40.1
104
0
0
2
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
GLYCINE, N-METHYL-N-(1-OXO-9-OCTADECENYL)-, CALCIUM SALT, (Z)-
016026-16-7
6,436,432
calcium bis(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)[O-])C.CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)[O-])C.[Ca+2]
InChI=1S/2C21H39NO3.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h2*10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;;+2/p-2/b2*11-10-;
YUYLGIXKGUIIBR-DEZACRSWSA-L
C42H76CaN2O6
745.1
744.532929
null
121
361
0
0
6
32
51
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
2-PROPANOL, 1-CHLORO-3-(HEXYLOXY)-
016224-24-1
85,977
1-chloro-3-hexoxypropan-2-ol
CCCCCCOCC(CCl)O
InChI=1S/C9H19ClO2/c1-2-3-4-5-6-12-8-9(11)7-10/h9,11H,2-8H2,1H3
DNZUNVIOUMBUHF-UHFFFAOYSA-N
C9H19ClO2
194.7
194.107358
2.4
29.5
88
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
1
2,2,4-TRIMETHYLHEXAMETHYLENE DIISOCYANATE
016938-22-0
61,858
1,6-diisocyanato-2,2,4-trimethylhexane
CC(CCN=C=O)CC(C)(C)CN=C=O
InChI=1S/C11H18N2O2/c1-10(4-5-12-8-14)6-11(2,3)7-13-9-15/h10H,4-7H2,1-3H3
ATOUXIOKEJWULN-UHFFFAOYSA-N
C11H18N2O2
210.27
210.136828
4.5
58.9
274
0
0
4
7
15
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
1
1-HEXADECANOL, HYDROGEN PHOSPHATE, POTASSIUM SALT
017026-47-0
23,678,417
potassium dihexadecyl phosphate
CCCCCCCCCCCCCCCCOP(=O)([O-])OCCCCCCCCCCCCCCCC.[K+]
InChI=1S/C32H67O4P.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-32H2,1-2H3,(H,33,34);/q;+1/p-1
INJCIHHCTBEDST-UHFFFAOYSA-M
C32H66KO4P
584.9
584.433579
null
58.6
440
0
0
4
32
38
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
9-OCTADECEN-1-OL, HYDROGEN SULFATE, AMMONIUM SALT, (Z)-
017209-70-0
6,441,407
azanium [(Z)-octadec-9-enyl] sulfate
CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChI=1S/C18H36O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);1H3/b10-9-;
FFZMMILMNFFUCX-KVVVOXFISA-N
C18H39NO4S
365.6
365.25998
null
75.8
344
0
1
4
16
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2-Propanol, 1-chloro-3-(2-hydroxyethyl)-
018371-74-9
86,713
1-chloro-3-(2-hydroxyethoxy)propan-2-ol
C(COCC(CCl)O)O
InChI=1S/C5H11ClO3/c6-3-5(8)4-9-2-1-7/h5,7-8H,1-4H2
DIBFLXZFUXWPNS-UHFFFAOYSA-N
C5H11ClO3
154.59
154.039672
-0.6
49.7
60
0
2
3
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-PROPANAMINIUM, 2-HYDROXY-N,N-DIMETHYL-N-[3-[(1-OXODODECYL)AMINO]PROPYL]-3-SU
019223-55-3
83,841
3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)[O-])O
InChI=1S/C20H42N2O5S/c1-4-5-6-7-8-9-10-11-12-14-20(24)21-15-13-16-22(2,3)17-19(23)18-28(25,26)27/h19,23H,4-18H2,1-3H3,(H-,21,24,25,26,27)
IXOCGRPBILEGOX-UHFFFAOYSA-N
C20H42N2O5S
422.6
422.281444
3.3
115
490
0
2
5
17
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM 2-ETHYLHEXANOATE
019766-89-3
23,672,331
sodium 2-ethylhexanoate
CCCCC(CC)C(=O)[O-].[Na+]
InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
VYPDUQYOLCLEGS-UHFFFAOYSA-M
C8H15NaO2
166.19
166.096974
null
40.1
104
0
0
2
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
1-DECANAMINE, N-METHYL-N-OCTYL-
022020-14-0
89,152
N-methyl-N-octyldecan-1-amine
CCCCCCCCCCN(C)CCCCCCCC
InChI=1S/C19H41N/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h4-19H2,1-3H3
CQFRPHDWUIZNOK-UHFFFAOYSA-N
C19H41N
283.5
283.3239
8.2
3.2
167
0
0
1
16
20
null
null
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
UREA, [3-(TRIETHOXYSILYL)PROPYL]-
023779-32-0
90,258
3-triethoxysilylpropylurea
CCO[Si](CCCNC(=O)N)(OCC)OCC
InChI=1S/C10H24N2O4Si/c1-4-14-17(15-5-2,16-6-3)9-7-8-12-10(11)13/h4-9H2,1-3H3,(H3,11,12,13)
LVNLBBGBASVLLI-UHFFFAOYSA-N
C10H24N2O4Si
264.39
264.150534
null
82.8
199
0
2
4
10
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DECANOIC ACID, 2-METHYL-
024323-23-7
91,167
2-methyldecanoic acid
CCCCCCCCC(C)C(=O)O
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
SAOSCTYRONNFTC-UHFFFAOYSA-N
C11H22O2
186.29
186.16198
4.5
37.3
132
0
1
2
8
13
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
OCTANOIC ACID, 2-ETHYL-
025234-25-7
91,342
2-ethyloctanoic acid
CCCCCCC(CC)C(=O)O
InChI=1S/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
DMUXSGAKEXSNGN-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.7
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
1
ETHANOL, 2-[2-[2-(TETRADECYLOXY)ETHOXY]ETHOXY]-, HYDROGEN SULFATE, SODIUM SALT
025446-80-4
23,682,189
sodium 2-[2-(2-tetradecoxyethoxy)ethoxy]ethyl sulfate
CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C20H42O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23;/h2-20H2,1H3,(H,21,22,23);/q;+1/p-1
MDSQKJDNWUMBQQ-UHFFFAOYSA-M
C20H41NaO7S
448.6
448.247069
null
103
402
0
0
7
23
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SULFOBUTANEDIOIC ACID, 1-[2-[(1-OXODODECYL)AMINO]ETHYL] ESTER, DISODIUM SALT
025882-44-4
117,282
disodium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
CCCCCCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C18H33NO8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-16(20)19-12-13-27-18(23)15(14-17(21)22)28(24,25)26;;/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,24,25,26);;/q;2*+1/p-2
ZLXKGZDDAUUGBN-UHFFFAOYSA-L
C18H31NNa2O8S
467.5
467.156577
null
161
552
0
1
8
16
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, MONOBUTYL ESTER, DIPOTASSIUM SALT
026290-70-0
117,772
dipotassium;butyl phosphate
CCCCOP(=O)([O-])[O-].[K+].[K+]
InChI=1S/C4H11O4P.2K/c1-2-3-4-8-9(5,6)7;;/h2-4H2,1H3,(H2,5,6,7);;/q;2*+1/p-2
ASQKVSNYBNCYBV-UHFFFAOYSA-L
C4H9K2O4P
230.28
229.951259
null
72.4
95
0
0
4
3
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-SULFO-.OMEGA.-(9-OCTADECENYLOXY)-, SODIUM SA
027233-34-7
57,376,532
disodium;1-octadec-9-enoxyoctadec-9-ene;sulfate
CCCCCCCCC=CCCCCCCCCOCCCCCCCCC=CCCCCCCCC.[O-]S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C36H70O.2Na.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h17-20H,3-16,21-36H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
YUIBJZQCWWEQEP-UHFFFAOYSA-L
C36H70Na2O5S
661
660.473935
null
97.9
460
0
0
5
32
44
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
NEODECANOIC ACID, CALCIUM SALT
027253-33-4
118,984,397
calcium bis(2,2-dimethyloctanoate)
CCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Ca+2]
InChI=1S/2C10H20O2.Ca/c2*1-4-5-6-7-8-10(2,3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2
FBEKWOCPHIOZKE-UHFFFAOYSA-L
C20H38CaO4
382.6
382.239601
null
80.3
133
0
0
4
10
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINE, 3-(DODECYLTHIO)-
029873-33-4
97,659
3-dodecylsulfanylpropan-1-amine
CCCCCCCCCCCCSCCCN
InChI=1S/C15H33NS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-16H2,1H3
AJJBNKUPXKYSKX-UHFFFAOYSA-N
C15H33NS
259.5
259.233371
5.9
51.3
128
0
1
2
14
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GLYCINE, N-METHYL-N-(1-OXOTETRADECYL)-, SODIUM SALT
030364-51-3
23,687,235
sodium 2-[methyl(tetradecanoyl)amino]acetate
CCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChI=1S/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h3-15H2,1-2H3,(H,20,21);/q;+1/p-1
KHCOJQDJOCNUGV-UHFFFAOYSA-M
C17H32NNaO3
321.4
321.227988
null
60.4
285
0
0
3
14
22
null
null
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-BUTANAMINE, N-[3-(TRIMETHOXYSILYL)PROPYL]-
031024-56-3
160,192
N-(3-trimethoxysilylpropyl)butan-1-amine
CCCCNCCC[Si](OC)(OC)OC
InChI=1S/C10H25NO3Si/c1-5-6-8-11-9-7-10-15(12-2,13-3)14-4/h11H,5-10H2,1-4H3
XCOASYLMDUQBHW-UHFFFAOYSA-N
C10H25NO3Si
235.4
235.16037
null
39.7
134
0
1
4
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,4-HEPTADIEN-1-OL, (E,E)-
033467-79-7
5,367,391
(2E,4E)-hepta-2,4-dien-1-ol
CC/C=C/C=C/CO
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+
MDRZSADXFOPYOC-VNKDHWASSA-N
C7H12O
112.17
112.088815
1.5
20.2
82
0
1
1
3
8
null
null
0
0
0
0
0
1
1
1
0
0
0
0
0
1
0
0
1
0
1
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-(CARBOXYMETHYL)-.OMEGA.-(DODECYLOXY)-, SODIU
033939-64-9
154,267
2-(2-dodecoxyethoxy)acetic acid
CCCCCCCCCCCCOCCOCC(=O)O
InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16(17)18/h2-15H2,1H3,(H,17,18)
OUNZARDETXBPIX-UHFFFAOYSA-N
C16H32O4
288.42
288.23006
5.1
55.8
207
0
1
4
16
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-(CARBOXYMETHYL)-.OMEGA.-(HEXADECYLOXY)-, SOD
033939-65-0
23,688,956
sodium 2-(2-hexadecoxyethoxy)acetate
CCCCCCCCCCCCCCCCOCCOCC(=O)[O-].[Na+]
InChI=1S/C20H40O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-17-18-24-19-20(21)22;/h2-19H2,1H3,(H,21,22);/q;+1/p-1
DWPSYGLTBCBSMP-UHFFFAOYSA-M
C20H39NaO4
366.5
366.274604
null
58.6
262
0
0
4
20
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
8,10-DODECADIEN-1-OL, (E,E)-
033956-49-9
1,787,910
(8E,10E)-dodeca-8,10-dien-1-ol
C/C=C/C=C/CCCCCCCO
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+
CSWBSLXBXRFNST-MQQKCMAXSA-N
C12H22O
182.3
182.167065
3.9
20.2
136
0
1
1
8
13
null
null
1
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
1
1
0
0
GLYCINE, N-[3-(DODECYLAMINO)PROPYL]-
034395-72-7
118,678
2-[3-(dodecylamino)propylamino]acetic acid
CCCCCCCCCCCCNCCCNCC(=O)O
InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15-19-16-17(20)21/h18-19H,2-16H2,1H3,(H,20,21)
FDKNTODVCFVEDJ-UHFFFAOYSA-N
C17H36N2O2
300.5
300.277678
2.6
61.4
223
0
3
4
17
21
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, DODECYL ESTER, POTASSIUM SALT
039322-78-6
11,970,398
dipotassium;dodecyl phosphate
CCCCCCCCCCCCOP(=O)([O-])[O-].[K+].[K+]
InChI=1S/C12H27O4P.2K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-12H2,1H3,(H2,13,14,15);;/q;2*+1/p-2
GWTCIAGIKURVBJ-UHFFFAOYSA-L
C12H25K2O4P
342.49
342.076459
null
72.4
191
0
0
4
11
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANEDIOIC ACID, SULFO-, 1-[1-METHYL-2-[(1-OXO-9-OCTADECENYL)AMINO]ETHYL] EST
043154-85-4
162,546
disodium;4-[1-(octadec-9-enoylamino)propan-2-yloxy]-4-oxo-3-sulfonatobutanoate
CCCCCCCCC=CCCCCCCCC(=O)NCC(C)OC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C25H45NO8S.2Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-25(30)22(19-24(28)29)35(31,32)33;;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-2
KUZLAYSZNFYDFT-UHFFFAOYSA-L
C25H43NNa2O8S
563.7
563.250477
null
161
711
0
1
8
21
37
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
2,4,6,8-Nonatetraenoic acid, 9-(2-acetyl-5,5-dimethyl-1-cyclopenten-1-yl)-3,7-
050890-51-2
303,533
1-chloro-2-methylsulfonylethane
CS(=O)(=O)CCCl
InChI=1S/C3H7ClO2S/c1-7(5,6)3-2-4/h2-3H2,1H3
DKWNYTKOLIZNAX-UHFFFAOYSA-N
C3H7ClO2S
142.61
141.985528
0.2
42.5
120
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
PHOSPHORIC ACID, DODECYL ESTER, SODIUM SALT
050957-96-5
23,676,665
sodium dodecyl hydrogen phosphate
CCCCCCCCCCCCOP(=O)(O)[O-].[Na+]
InChI=1S/C12H27O4P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H2,13,14,15);/q;+1/p-1
JDSVWTAJRNTSSL-UHFFFAOYSA-M
C12H26NaO4P
288.3
288.146641
null
69.6
214
0
1
4
12
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, MONOISOTRIDECYL ESTER
050977-11-2
170,946
11-methyldodecyl dihydrogen phosphate
CC(C)CCCCCCCCCCOP(=O)(O)O
InChI=1S/C13H29O4P/c1-13(2)11-9-7-5-3-4-6-8-10-12-17-18(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)
ASBWGYODEQCTNZ-UHFFFAOYSA-N
C13H29O4P
280.34
280.180346
4.3
66.8
225
0
2
4
12
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
PHOSPHORIC ACID, ISOTRIDECYL ESTER
052933-07-0
104,360
11-methyldodecan-1-ol;phosphoric acid
CC(C)CCCCCCCCCCO.OP(=O)(O)O
InChI=1S/C13H28O.H3O4P/c1-13(2)11-9-7-5-3-4-6-8-10-12-14;1-5(2,3)4/h13-14H,3-12H2,1-2H3;(H3,1,2,3,4)
BZZRUHJGDOBTJL-UHFFFAOYSA-N
C13H31O5P
298.36
298.190911
null
98
149
0
4
5
10
19
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
PROPANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-
053201-66-4
104,430
N-[3-(dimethylamino)propyl]propanamide
CCC(=O)NCCCN(C)C
InChI=1S/C8H18N2O/c1-4-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)
LPRTUAMEQDRMAZ-UHFFFAOYSA-N
C8H18N2O
158.24
158.141913
0.4
32.3
113
0
1
2
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
BUTANEDIOIC ACID, SULFO-, 1,4-BIS(3,3,4,4,5,5,6,6,7,7,8,8,8-TRIDECAFLUOROOCTYL
054950-05-9
23,688,999
sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonate
C(COC(=O)CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)[O-])C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]
InChI=1S/C20H12F26O7S.Na/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(54(49,50)51)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46;/h6H,1-5H2,(H,49,50,51);/q;+1/p-1
ZYSXJSUKIXPQGO-UHFFFAOYSA-M
C20H11F26NaO7S
912.3
911.9708
null
118
1,470
0
0
33
20
55
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
NEODECANOIC ACID, MAGNESIUM SALT
057453-97-1
93,673
magnesium 3,3,5,5-tetramethylhexanoate
CC(C)(C)CC(C)(C)CC(=O)[O-].[Mg+2]
InChI=1S/C10H20O2.Mg/c1-9(2,3)7-10(4,5)6-8(11)12;/h6-7H2,1-5H3,(H,11,12);/q;+2/p-1
PWHZISRQZCOJAF-UHFFFAOYSA-M
C10H19MgO2+
195.56
195.123547
null
40.1
158
1
0
2
3
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANOIC ACID, 4-(9-OCTADECENYLAMINO)-4-OXOSULFO-, DISODIUM SALT, (Z)-
058353-68-7
94,026
disodium;4-(octadec-9-enylamino)-4-oxo-2-sulfonatobutanoate
CCCCCCCCC=CCCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI=1S/C22H41NO6S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
PLHAFYWVSVUQCQ-UHFFFAOYSA-L
C22H39NNa2O6S
491.6
491.229348
null
135
564
0
1
6
18
32
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BUTANEDIOIC ACID, SULFO-, 1,4-BIS(2,6-DIMETHYLHEPTYL) ESTER, SODIUMSALT
063217-13-0
23,668,811
sodium 1,4-bis(2,6-dimethylheptoxy)-1,4-dioxobutane-2-sulfonate
CC(C)CCCC(C)COC(=O)CC(C(=O)OCC(C)CCCC(C)C)S(=O)(=O)[O-].[Na+]
InChI=1S/C22H42O7S.Na/c1-16(2)9-7-11-18(5)14-28-21(23)13-20(30(25,26)27)22(24)29-15-19(6)12-8-10-17(3)4;/h16-20H,7-15H2,1-6H3,(H,25,26,27);/q;+1/p-1
VKDIBUUSCYWJOQ-UHFFFAOYSA-M
C22H41NaO7S
472.6
472.247069
null
118
599
0
0
7
18
31
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0