Datasets:
Anonymous-07
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SafeChem

Dataset card Data Studio Files
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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-(2-ETHYLHEXYLOXY)ETHANOL
001559-35-9
15,260
2-(2-ethylhexoxy)ethanol
CCCCC(CC)COCCO
InChI=1S/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3
OHJYHAOODFPJOD-UHFFFAOYSA-N
C10H22O2
174.28
174.16198
2.5
29.5
83
0
1
2
8
12
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
TRITON X200
009010-41-7
5,460,632
triton
[3H+]
InChI=1S/p+1/i/hT
GPRLSGONYQIRFK-MNYXATJNSA-N
H+
3.016049
3.016049
0
0
0
1
1
0
0
0
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ISOOCTADECANAMIDE, N-[3-(DIMETHYLAMINO)PROPYL]-
067799-04-6
105,621
N-[3-(dimethylamino)propyl]-16-methylheptadecanamide
CC(C)CCCCCCCCCCCCCCC(=O)NCCCN(C)C
InChI=1S/C23H48N2O/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-19-23(26)24-20-17-21-25(3)4/h22H,5-21H2,1-4H3,(H,24,26)
NZXVYLJKFYSEPO-UHFFFAOYSA-N
C23H48N2O
368.6
368.376664
8.1
32.3
303
0
1
2
19
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM PHOSPHATE MONOHYDRATE
027176-10-9
22,031,701
tripotassium;phosphate;hydrate
O.[O-]P(=O)([O-])[O-].[K+].[K+].[K+]
InChI=1S/3K.H3O4P.H2O/c;;;1-5(2,3)4;/h;;;(H3,1,2,3,4);1H2/q3*+1;;/p-3
RMNIZOOYFMNEJJ-UHFFFAOYSA-K
H2K3O5P
230.28
229.855105
null
87.3
36
0
1
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
MAGNESIUM STEARATE
000557-04-0
11,177
magnesium bis(octadecanoate)
CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2]
InChI=1S/2C18H36O2.Mg/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
HQKMJHAJHXVSDF-UHFFFAOYSA-L
C36H70MgO4
591.2
590.512452
null
80.3
196
0
0
4
30
41
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
1-HEXADECANOL, DIHYDROGEN PHOSPHATE, DIPOTASSIUM SALT
019045-75-1
117,444
dipotassium;hexadecyl phosphate
CCCCCCCCCCCCCCCCOP(=O)([O-])[O-].[K+].[K+]
InChI=1S/C16H35O4P.2K/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);;/q;2*+1/p-2
CNXJITYCNQNTBD-UHFFFAOYSA-L
C16H33K2O4P
398.6
398.13906
null
72.4
241
0
0
4
15
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
1-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-, INNE
004292-10-8
20,280
2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
MRUAUOIMASANKQ-UHFFFAOYSA-N
C19H38N2O3
342.5
342.288243
5.4
69.2
338
0
1
3
15
24
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
3,8,10-TRIOXA-9-STANNATETRADECA-5,12-DIEN-14-OIC ACID, 9,9-DIOCTYL-4,7,11-TRIO
068109-88-6
16,684,108
4-O-[[(E)-4-ethoxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-ethyl (E)-but-2-enedioate
CCCCCCCC[Sn](OC(=O)/C=C/C(=O)OCC)(OC(=O)/C=C/C(=O)OCC)CCCCCCCC
InChI=1S/2C8H17.2C6H8O4.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-8H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2/b;;2*4-3+;
DRZLVZYYZKVLCK-SEYKUYGWSA-L
C28H48O8Sn
631.4
632.237121
null
105
657
0
0
8
26
37
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
1
0
1
0
DIHYDROGEN MAGNESIUM ETHYLENEDIAMINETETRAACETATE
015954-95-7
5,150,304
magnesium 2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]
InChI=1S/C10H16N2O8.Mg/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);/q;+2/p-2
KOLOHTSFJKVHEP-UHFFFAOYSA-L
C10H14MgN2O8
314.53
314.060057
null
169
321
0
2
8
0
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
STRONTIUM CHLORIDE, ANHYDROUS
010476-85-4
5,362,485
strontium dichloride
[Cl-].[Cl-].[Sr+2]
InChI=1S/2ClH.Sr/h2*1H;/q;;+2/p-2
AHBGXTDRMVNFER-UHFFFAOYSA-L
Cl2Sr
158.52
157.843318
null
0
0
0
0
2
0
3
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
OLEIC ACID DIETHANOLAMIDE
000093-83-4
5,371,728
(Z)-N,N-bis(2-hydroxyethyl)octadec-9-enamide
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO
InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)23(18-20-24)19-21-25/h9-10,24-25H,2-8,11-21H2,1H3/b10-9-
LPMBTLLQQJBUOO-KTKRTIGZSA-N
C22H43NO3
369.6
369.324294
5.8
60.8
325
0
2
3
19
26
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
0
3,5,5-TRIMETHYL-1-HEXANOL
003452-97-9
18,938
3,5,5-trimethylhexan-1-ol
CC(CCO)CC(C)(C)C
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
BODRLKRKPXBDBN-UHFFFAOYSA-N
C9H20O
144.25
144.151415
3
20.2
81
0
1
1
4
10
93 °C o.c.
193-202 °C
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
1
0
1H-PERFLUOROHEPTANE
027213-61-2
9,778
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoroheptane
C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C7HF15/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22/h1H
HBZVXKDQRIQMCW-UHFFFAOYSA-N
C7HF15
370.06
369.983873
5.5
0
401
0
0
15
5
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NICKEL MONOXIDE
001313-99-1
179,931
nickel(2+);oxygen(2-)
[O-2].[Ni+2]
InChI=1S/Ni.O/q+2;-2
KVAWBJDCAFOHRG-UHFFFAOYSA-N
NiO
74.693
73.930256
null
1
0
0
0
1
0
2
null
null
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
0
NICKEL OXIDE
001314-06-3
10,313,272
bis(nickel(3+));tris(oxygen(2-))
[O-2].[O-2].[O-2].[Ni+3].[Ni+3]
InChI=1S/2Ni.3O/q2*+3;3*-2
GNMQOUGYKPVJRR-UHFFFAOYSA-N
Ni2O3
165.385
163.855427
null
3
0
0
0
3
0
5
null
null
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
0
YTTRIUM IODIDE
013470-38-7
83,510
triiodoyttrium
[Y](I)(I)I
InChI=1S/3HI.Y/h3*1H;/q;;;+3/p-3
LFWQXIMAKJCMJL-UHFFFAOYSA-K
I3Y
469.6192
469.6193
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
0
0
COBALT STEARATE
013586-84-0
11,093,378
cobalt;bis(octadecanoic acid)
CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[Co]
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);
POAOKGZOMGBWOC-UHFFFAOYSA-N
C36H72CoO4
627.9
627.476254
null
74.6
454
0
2
4
32
41
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
NICKEL CHROMIUM OXIDE
012018-18-7
21,909,348
bis(chromium(3+));bis(nickel(2+));pentakis(oxygen(2-))
[O-2].[O-2].[O-2].[O-2].[O-2].[Cr+3].[Cr+3].[Ni+2].[Ni+2]
InChI=1S/2Cr.2Ni.5O/q2*+3;2*+2;5*-2
YERTVHOYMUIKKD-UHFFFAOYSA-N
Cr2Ni2O5
301.38
299.726266
null
5
0
0
0
5
0
9
null
null
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
0
NICKEL-63
013981-37-8
104,905
nickel-63
[63Ni]
InChI=1S/Ni/i1+4
PXHVJJICTQNCMI-RNFDNDRNSA-N
Ni
62.929669
62.929669
null
0
0
0
0
0
0
1
null
null
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
LITHIUM NICKEL OXIDE
012031-65-1
3,035,375
lithium oxido(oxo)nickel
[Li+].[O-][Ni]=O
InChI=1S/Li.Ni.2O/q+1;;;-1
VROAXDSNYPAOBJ-UHFFFAOYSA-N
LiNiO2
97.7
96.941174
null
40.1
13
0
0
2
0
4
null
null
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
NICKEL SUBSULFIDE
012035-72-2
25,199,732
nickel;sulfanylidenenickel
S=[Ni].S=[Ni].[Ni]
InChI=1S/3Ni.2S
YGHCWPXPAHSSNA-UHFFFAOYSA-N
Ni3S2
240.22
239.745611
null
64.2
2
0
0
2
0
5
null
null
1
0
1
0
0
1
1
0
0
0
1
0
0
0
0
0
0
1
1
0
NICKEL PHOSPHATE
014396-43-1
165,868
tris(nickel(2+)) diphosphate
[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[Ni+2].[Ni+2].[Ni+2]
InChI=1S/3Ni.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
AFYAQDWVUWAENU-UHFFFAOYSA-H
Ni3O8P2
366.02
365.708309
null
173
36
0
0
8
0
13
null
null
1
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
1
1
0
COBALTOUS FORMATE
000544-18-3
10,998
cobalt(2+) diformate
C(=O)[O-].C(=O)[O-].[Co+2]
InChI=1S/2CH2O2.Co/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2
PFQLIVQUKOIJJD-UHFFFAOYSA-L
C2H2CoO4
148.97
148.928502
null
80.3
7
0
0
4
0
7
null
Becomes anhydrous at 284.0 °F Decomposes at 175 °C. (USCG, 1999)
1
0
0
0
0
1
1
0
0
0
0
0
0
1
1
0
0
1
1
1
ETHANEDIOIC ACID, NICKEL(2+) SALT (1:1)
000547-67-1
68,354
nickel(2+);oxalate
C(=O)(C(=O)[O-])[O-].[Ni+2]
InChI=1S/C2H2O4.Ni/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2
DOLZKNFSRCEOFV-UHFFFAOYSA-L
C2NiO4
146.71
145.915
null
80.3
60
0
0
4
0
7
null
null
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
1
0
COBALT NICKEL OXIDE
012737-30-3
138,395,923
cobalt(2+);nickel(2+);tetrakis(oxygen(2-))
[O-2].[O-2].[O-2].[O-2].[Co+2].[Ni+2]
InChI=1S/Co.Ni.4O/q2*+2;4*-2
KSHLPUIIJIOBOQ-UHFFFAOYSA-N
CoNiO4-4
181.624
180.848194
null
4
0
-4
0
4
0
6
null
null
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
SILICIC ACID, LEAD NICKEL SALT
068130-19-8
85,963,788
lead(2+);nickel(2+);silicate
[O-][Si]([O-])([O-])[O-].[Ni+2].[Pb+2]
InChI=1S/Ni.O4Si.Pb/c;1-5(2,3)4;/q+2;-4;+2
XEFUHMBIQHKINU-UHFFFAOYSA-N
NiO4PbSi
358
357.86858
null
92.2
19
0
0
4
0
7
null
null
1
0
0
0
0
1
1
0
0
0
0
0
0
1
0
0
0
1
1
0
HEXAVALENT CHROMIUM
018540-29-9
29,131
chromium(6+)
[Cr+6]
InChI=1S/Cr/q+6
JOPOVCBBYLSVDA-UHFFFAOYSA-N
Cr+6
51.996
51.940505
null
0
0
6
0
0
0
1
null
null
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
0
GLYOXAL 1,1-DIMETHYL ACETAL
051673-84-8
162,650
2,2-dimethoxyacetaldehyde
COC(C=O)OC
InChI=1S/C4H8O3/c1-6-4(3-5)7-2/h3-4H,1-2H3
OGFKTAMJLKHRAZ-UHFFFAOYSA-N
C4H8O3
104.1
104.047344
-0.4
35.5
48
0
0
3
3
7
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
COBALT (IV) SULFIDE
012013-10-4
134,068,284
cobalt disulfide
[S-2].[S-2].[Co]
InChI=1S/Co.2S/q;2*-2
PHOUCOQMFACDNW-UHFFFAOYSA-N
CoS2-4
123.07
122.877336
null
2
0
-4
0
2
0
3
null
null
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
SODIUM STEAROYL-2-LACTYLATE
025383-99-7
23,671,849
sodium 2-(2-octadecanoyloxypropanoyloxy)propanoate
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1
ODFAPIRLUPAQCQ-UHFFFAOYSA-M
C24H43NaO6
450.6
450.295733
null
92.7
469
0
0
6
22
31
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
DL-A-AMINOADIPIC ACID
000542-32-5
469
2-aminohexanedioic acid
C(CC(C(=O)O)N)CC(=O)O
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
OYIFNHCXNCRBQI-UHFFFAOYSA-N
C6H11NO4
161.16
161.068808
-3.1
101
157
0
3
5
5
11
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
(METHYLSULFONYL)ETHANE
000594-43-4
79,059
1-methylsulfonylethane
CCS(=O)(=O)C
InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3
YBJCDTIWNDBNTM-UHFFFAOYSA-N
C3H8O2S
108.16
108.024501
0
42.5
105
0
0
2
1
6
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
METHYL LINOLENATE
000301-00-8
5,319,706
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
DVWSXZIHSUZZKJ-YSTUJMKBSA-N
C19H32O2
292.5
292.24023
6.2
26.3
314
0
0
2
14
21
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
N-(3-(DIMETHYLAMINO)PROPYL)-2-PROPENAMIDE
003845-76-9
77,452
N-[3-(dimethylamino)propyl]prop-2-enamide
CN(C)CCCNC(=O)C=C
InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)
ADTJPOBHAXXXFS-UHFFFAOYSA-N
C8H16N2O
156.23
156.126263
0.5
32.3
132
0
1
2
5
11
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
1
OCTADECANE, 1-(ETHENYLOXY)-
000930-02-9
13,585
1-ethenoxyoctadecane
CCCCCCCCCCCCCCCCCCOC=C
InChI=1S/C20H40O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-4-2/h4H,2-3,5-20H2,1H3
QJJDJWUCRAPCOL-UHFFFAOYSA-N
C20H40O
296.5
296.307916
9.7
9.2
188
0
0
1
18
21
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-
002142-94-1
5,354,882
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
CC(=CCC/C(=C\COC=O)/C)C
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
FQMZVFJYMPNUCT-XFFZJAGNSA-N
C11H18O2
182.26
182.13068
3.5
26.3
198
0
0
2
6
13
null
113.00 to 114.00 °C. @ 15.00 mm Hg
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
5-OCTEN-2-ONE, 6-METHYL-
024199-46-0
91,135
6-methyloct-5-en-2-one
CCC(=CCCC(=O)C)C
InChI=1S/C9H16O/c1-4-8(2)6-5-7-9(3)10/h6H,4-5,7H2,1-3H3
SAXWRVSDVXCTEL-UHFFFAOYSA-N
C9H16O
140.22
140.120115
2.3
17.1
134
0
0
1
4
10
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
HEXANOIC ACID, 2-ETHYL-, 2,2-DIMETHYL-1,3-PROPANEDIYL ESTER
028510-23-8
34,260
[3-(2-ethylhexanoyloxy)-2,2-dimethylpropyl] 2-ethylhexanoate
CCCCC(CC)C(=O)OCC(C)(C)COC(=O)C(CC)CCCC
InChI=1S/C21H40O4/c1-7-11-13-17(9-3)19(22)24-15-21(5,6)16-25-20(23)18(10-4)14-12-8-2/h17-18H,7-16H2,1-6H3
GORMSINSWZJIKL-UHFFFAOYSA-N
C21H40O4
356.5
356.29266
6.9
52.6
342
0
0
4
16
25
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
ETHANEDIOIC ACID, 3,7-DIMETHYL-6-OCTENYL ETHYL ESTER
060788-25-2
108,515
2-O-(3,7-dimethyloct-6-enyl) 1-O-ethyl oxalate
CCOC(=O)C(=O)OCCC(C)CCC=C(C)C
InChI=1S/C14H24O4/c1-5-17-13(15)14(16)18-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
VCHQSPDXMJAXJI-UHFFFAOYSA-N
C14H24O4
256.34
256.167459
4.4
52.6
290
0
0
4
10
18
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
N,N'-ETHANE-1,2-DIYLBIS(12-HYDROXYOCTADECAN-1-AMIDE)
000123-26-2
61,058
12-hydroxy-N-[2-(12-hydroxyoctadecanoylamino)ethyl]octadecanamide
CCCCCCC(CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI=1S/C38H76N2O4/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-37(43)39-33-34-40-38(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h35-36,41-42H,3-34H2,1-2H3,(H,39,43)(H,40,44)
YLWQQYRYYZPZLJ-UHFFFAOYSA-N
C38H76N2O4
625
624.580509
11.9
98.7
564
0
4
4
35
44
null
null
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
SODIUM PYRUVATE
142014-11-7
16,213,477
sodium 2-oxo(1,2,3-13C3)propanoate
[13CH3][13C](=O)[13C](=O)[O-].[Na+]
InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1+1,2+1,3+1;
DAEPDZWVDSPTHF-HCULJTSZSA-M
C3H3NaO3
113.022
113.008053
null
57.2
88
0
0
3
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
NICKEL(II) FORMATE
003349-06-2
27,506
nickel(2+) diformate
C(=O)[O-].C(=O)[O-].[Ni+2]
InChI=1S/2CH2O2.Ni/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2
HZPNKQREYVVATQ-UHFFFAOYSA-L
C2H2NiO4
148.73
147.93065
null
80.3
7
0
0
4
0
7
null
Decomposes at 200-250 °C
1
0
0
0
0
1
1
0
0
0
1
0
0
1
1
0
0
1
1
0
NICKEL(II) BROMIDE ANHYDROUS
013462-88-9
278,492
dibromonickel
[Ni](Br)Br
InChI=1S/2BrH.Ni/h2*1H;/q;;+2/p-2
IPLJNQFXJUCRNH-UHFFFAOYSA-L
Br2Ni
218.5
217.76997
null
0
2
0
0
0
0
3
null
null
1
0
0
0
0
1
1
0
0
0
1
0
0
1
1
0
0
1
1
0
TRI(ETHYLENE GLYCOL) DIMETHACRYLATE
000109-16-0
7,979
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C
InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3
HWSSEYVMGDIFMH-UHFFFAOYSA-N
C14H22O6
286.32
286.141638
1.6
71.1
314
0
0
6
13
20
null
155 °C @ 0.13 kPa
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (R)-
000126-91-0
443,158
(3R)-3,7-dimethylocta-1,6-dien-3-ol
CC(=CCC[C@](C)(C=C)O)C
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
CDOSHBSSFJOMGT-JTQLQIEISA-N
C10H18O
154.25
154.135765
2.7
20.2
154
0
1
1
4
11
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
LINALOOL
000078-70-6
6,549
3,7-dimethylocta-1,6-dien-3-ol
CC(=CCCC(C)(C=C)O)C
InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
CDOSHBSSFJOMGT-UHFFFAOYSA-N
C10H18O
154.25
154.135765
2.7
20.2
154
0
1
1
4
11
78 °C (172 °F) - closed cup
198 °C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
GERANIOL
000106-24-1
637,566
(2E)-3,7-dimethylocta-2,6-dien-1-ol
CC(=CCC/C(=C/CO)/C)C
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
GLZPCOQZEFWAFX-JXMROGBWSA-N
C10H18O
154.25
154.135765
2.9
20.2
150
0
1
1
4
11
108 °C (226 °F) - closed cup
446 °F at 760 mmHg (NTP, 1992)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
Zinc, (ethylenebis(dithiocarbamato))-
012122-67-7
5,284,484
zinc N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]
InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2
AMHNZOICSMBGDH-UHFFFAOYSA-L
C4H6N2S4Zn
275.8
273.870525
null
90.2
108
0
2
4
3
11
90 °C
decomposes
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
SILVER SULFATE
010294-26-5
159,865
disilver;sulfate
[O-]S(=O)(=O)[O-].[Ag+].[Ag+]
InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
YPNVIBVEFVRZPJ-UHFFFAOYSA-L
Ag2O4S
311.8
311.76158
null
88.6
62
0
0
4
0
7
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
CALCIUM LACTATE, 5-HYDRATE
063690-56-2
165,341
calcium;bis(2-hydroxypropanoate);pentahydrate
CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.O.O.O.[Ca+2]
InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2
HPVJXNNKHRNBOY-UHFFFAOYSA-L
C6H20CaO11
308.29
308.063152
null
126
53
0
7
11
0
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
DIMETHYL SEBACATE
000106-79-6
7,829
dimethyl decanedioate
COC(=O)CCCCCCCCC(=O)OC
InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
ALOUNLDAKADEEB-UHFFFAOYSA-N
C12H22O4
230.3
230.151809
3
52.6
179
0
0
4
11
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
TRIDECANOIC ACID, METHYL ESTER
001731-88-0
15,608
methyl tridecanoate
CCCCCCCCCCCCC(=O)OC
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
JNDDPBOKWCBQSM-UHFFFAOYSA-N
C14H28O2
228.37
228.20893
6.3
26.3
155
0
0
2
12
16
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
N,N-BIS(PHOSPHONOMETHYL)GLYCINE
002439-99-8
17,112
2-[bis(phosphonomethyl)amino]acetic acid
C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChI=1S/C4H11NO8P2/c6-4(7)1-5(2-14(8,9)10)3-15(11,12)13/h1-3H2,(H,6,7)(H2,8,9,10)(H2,11,12,13)
OXHDYFKENBXUEM-UHFFFAOYSA-N
C4H11NO8P2
263.08
262.99599
-5.9
156
293
0
5
9
6
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
[2-(2-METHOXYETHOXY)ETHOXY]ACETIC ACID
016024-58-1
85,241
2-[2-(2-methoxyethoxy)ethoxy]acetic acid
COCCOCCOCC(=O)O
InChI=1S/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9)
YHBWXWLDOKIVCJ-UHFFFAOYSA-N
C7H14O5
178.18
178.084124
-0.6
65
114
0
1
5
8
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
(2S-(2R*,3R*,4S*))-2-AMINO-1,3,4-OCTADECANETRIOL
000554-62-1
122,121
(2S,3S,4R)-2-aminooctadecane-1,3,4-triol
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
AERBNCYCJBRYDG-KSZLIROESA-N
C18H39NO3
317.5
317.292994
4.6
86.7
226
0
4
4
16
22
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
DODECANOIC-D23 ACID
059154-43-7
16,212,944
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoic acid
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2
POULHZVOKOAJMA-SJTGVFOPSA-N
C12H24O2
223.46
223.321995
4.2
37.3
132
0
1
2
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ACETIC ACID, LANTHANUM(3+) SALT
000917-70-4
13,511
lanthanum(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[La+3]
InChI=1S/3C2H4O2.La/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
JLRJWBUSTKIQQH-UHFFFAOYSA-K
C6H9LaO6
316.04
315.946276
null
120
25
0
0
6
0
13
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
OCTADECANOIC ACID, COMPD. WITH 2-AMINOETHANOL (1:1)
002129-99-9
168,950
2-aminoethanol;octadecanoic acid
CCCCCCCCCCCCCCCCCC(=O)O.C(CO)N
InChI=1S/C18H36O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h2-17H2,1H3,(H,19,20);4H,1-3H2
XOSCOJBBKOVIOM-UHFFFAOYSA-N
C20H43NO3
345.6
345.324294
null
83.6
212
0
3
4
17
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PROPANOIC ACID, CALCIUM SALT
004075-81-4
19,999
calcium propanoate
CCC(=O)[O-].CCC(=O)[O-].[Ca+2]
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
BCZXFFBUYPCTSJ-UHFFFAOYSA-L
C6H10CaO4
186.22
186.0205
null
80.3
34
0
0
4
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ZINC, BIS(D-GLUCONATO-O1,O2)-
004468-02-4
443,445
zinc bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Zn+2]
InChI=1S/2C6H12O7.Zn/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
WHMDKBIGKVEYHS-IYEMJOQQSA-L
C12H22O14Zn
455.7
454.030097
null
283
165
0
10
14
8
27
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
PHOSPHORIC ACID, ALUMINUM SALT (3:1)
013530-50-2
9,818,426
aluminum tris(dihydrogen phosphate)
OP(=O)(O)[O-].OP(=O)(O)[O-].OP(=O)(O)[O-].[Al+3]
InChI=1S/Al.3H3O4P/c;3*1-5(2,3)4/h;3*(H3,1,2,3,4)/q+3;;;/p-3
RGPUVZXXZFNFBF-UHFFFAOYSA-K
AlH6O12P3
317.94
317.88875
null
242
49
0
6
12
0
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANAMINIUM, 2-HYDROXY-N,N,N-TRIMETHYL-3-(TRIDECYLOXY)-, CHLORIDE
068334-55-4
109,314
(2-hydroxy-3-tridecoxypropyl)-trimethylazanium chloride
CCCCCCCCCCCCCOCC(C[N+](C)(C)C)O.[Cl-]
InChI=1S/C19H42NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20(2,3)4;/h19,21H,5-18H2,1-4H3;1H/q+1;/p-1
ZNENCJSVIBBUAO-UHFFFAOYSA-M
C19H42ClNO2
352
351.290407
null
29.5
226
0
1
3
16
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1-PROPANAMINIUM, N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODECYL)AMINO]-, INNER
073772-45-9
173,217
2-[3-(decanoylamino)propyl-dimethylazaniumyl]acetate
CCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChI=1S/C17H34N2O3/c1-4-5-6-7-8-9-10-12-16(20)18-13-11-14-19(2,3)15-17(21)22/h4-15H2,1-3H3,(H-,18,20,21,22)
FPVJYHHGNGJAPC-UHFFFAOYSA-N
C17H34N2O3
314.5
314.256943
4.3
69.2
312
0
1
3
13
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
PREGABALIN
148553-50-8
5,486,971
(3S)-3-(aminomethyl)-5-methylhexanoic acid
CC(C)C[C@@H](CC(=O)O)CN
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
AYXYPKUFHZROOJ-ZETCQYMHSA-N
C8H17NO2
159.23
159.125929
-1.6
63.3
123
0
2
3
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
1
0
ETHYLHEXYLGLYCERIN
070445-33-9
9,859,093
3-(2-ethylhexoxy)propane-1,2-diol
CCCCC(CC)COCC(CO)O
InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3
NCZPCONIKBICGS-UHFFFAOYSA-N
C11H24O3
204.31
204.172545
1.9
49.7
117
0
2
3
9
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
UREA, SULFATE (1:1)
021351-39-3
159,909
sulfuric acid;urea
C(=O)(N)N.OS(=O)(=O)O
InChI=1S/CH4N2O.H2O4S/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H2,1,2,3,4)
SSBRSHIQIANGKS-UHFFFAOYSA-N
CH6N2O5S
158.14
157.999743
null
152
110
0
4
5
0
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-ETHYL-1,3-HEXANEDIOL
000094-96-2
7,211
2-ethylhexane-1,3-diol
CCCC(C(CC)CO)O
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
RWLALWYNXFYRGW-UHFFFAOYSA-N
C8H18O2
146.23
146.13068
1.3
40.5
73
0
2
2
5
10
127 °C
244.2 °C @ 760 MM HG
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BORATE(1-), TETRAFLUORO-, MAGNESIUM (2:1)
014708-13-5
167,148
magnesium ditetrafluoroborate
[B-](F)(F)(F)F.[B-](F)(F)(F)F.[Mg+2]
InChI=1S/2BF4.Mg/c2*2-1(3,4)5;/q2*-1;+2
YYLMEZLNNFVAGZ-UHFFFAOYSA-N
B2F8Mg
197.92
197.990877
null
0
19
0
0
10
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
AMMONIUM PHOSPHATE, MONOBASIC
007722-76-1
24,402
azanium dihydrogen phosphate
[NH4+].OP(=O)(O)[O-]
InChI=1S/H3N.H3O4P/c;1-5(2,3)4/h1H3;(H3,1,2,3,4)
LFVGISIMTYGQHF-UHFFFAOYSA-N
H6NO4P
115.03
115.003445
null
81.6
49
0
3
4
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
STEARYL ALCOHOL
000112-92-5
8,221
octadecan-1-ol
CCCCCCCCCCCCCCCCCCO
InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
GLDOVTGHNKAZLK-UHFFFAOYSA-N
C18H38O
270.5
270.292266
8.4
20.2
145
0
1
1
16
19
200 °C
210.5 °C at 15 mm Hg
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
BORON NITRIDE
010043-11-5
66,227
azanylidyneborane
B#N
InChI=1S/BN/c1-2
PZNSFCLAULLKQX-UHFFFAOYSA-N
BN
24.82
25.012379
null
23.8
10
0
0
1
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
GADOLINIUM OXIDE
012064-62-9
159,427
bis(gadolinium(3+));tris(oxygen(2-))
[O-2].[O-2].[O-2].[Gd+3].[Gd+3]
InChI=1S/2Gd.3O/q2*+3;3*-2
CMIHHWBVHJVIGI-UHFFFAOYSA-N
Gd2O3
362.5
365.83592
null
3
0
0
0
3
0
5
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
WOLLASTONITE
013983-17-0
26,370
calcium dioxido(oxo)silane
[O-][Si](=O)[O-].[Ca+2]
InChI=1S/Ca.O3Si/c;1-4(2)3/q+2;-2
OYACROKNLOSFPA-UHFFFAOYSA-N
CaO3Si
116.16
115.924261
null
63.2
18
0
0
3
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
GALLIUM PHOSPHIDE (PIECES)
012063-98-8
82,901
gallanylidynephosphane
P#[Ga]
InChI=1S/Ga.P
HZXMRANICFIONG-UHFFFAOYSA-N
GaP
100.697
99.89934
null
0
10
0
0
0
0
2
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
L-ORNITHINE HYDROCHLORIDE
003184-13-2
76,654
(2S)-2,5-diaminopentanoic acid;hydrochloride
C(C[C@@H](C(=O)O)N)CN.Cl
InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1
GGTYBZJRPHEQDG-WCCKRBBISA-N
C5H13ClN2O2
168.62
168.066555
null
89.3
95
0
4
4
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,7-HEPTANEDIOL
000629-30-1
12,381
heptane-1,7-diol
C(CCCO)CCCO
InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
SXCBDZAEHILGLM-UHFFFAOYSA-N
C7H16O2
132.2
132.11503
0.8
40.5
40
0
2
2
6
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-DECANOL
001120-06-5
14,254
decan-2-ol
CCCCCCCCC(C)O
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3
ACUZDYFTRHEKOS-UHFFFAOYSA-N
C10H22O
158.28
158.167065
4
20.2
71
0
1
1
7
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
GLYCEROL MONOLAURATE
000142-18-7
14,871
2,3-dihydroxypropyl dodecanoate
CCCCCCCCCCCC(=O)OCC(CO)O
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3
ARIWANIATODDMH-UHFFFAOYSA-N
C15H30O4
274.4
274.214409
4.2
66.8
206
0
2
4
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
AMMONIUM STEARATE
001002-89-7
9,861,187
azanium octadecanoate
CCCCCCCCCCCCCCCCCC(=O)[O-].[NH4+]
InChI=1S/C18H36O2.H3N/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);1H3
JPNZKPRONVOMLL-UHFFFAOYSA-N
C18H39NO2
301.5
301.29808
null
41.1
196
0
1
2
15
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
RHENIUM TRIOXIDE
001314-28-9
102,110
trioxorhenium
O=[Re](=O)=O
InChI=1S/3O.Re
YSZJKUDBYALHQE-UHFFFAOYSA-N
O3Re
234.205
234.940496
null
51.2
61
0
0
3
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
DODECYL VINYL ETHER
000765-14-0
69,826
1-ethenoxydodecane
CCCCCCCCCCCCOC=C
InChI=1S/C14H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-4-2/h4H,2-3,5-14H2,1H3
LAYAKLSFVAPMEL-UHFFFAOYSA-N
C14H28O
212.37
212.214016
6.4
9.2
121
0
0
1
12
15
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
D-ARGININE
000157-06-2
71,070
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid
C(C[C@H](C(=O)O)N)CN=C(N)N
InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
ODKSFYDXXFIFQN-SCSAIBSYSA-N
C6H14N4O2
174.2
174.111676
-4.2
128
176
0
4
4
5
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2,2-DIMETHYLHYDRACRYLALDEHYDE
000597-31-9
11,699
3-hydroxy-2,2-dimethylpropanal
CC(C)(CO)C=O
InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
JJMOMMLADQPZNY-UHFFFAOYSA-N
C5H10O2
102.13
102.06808
-0.1
37.3
66
0
1
2
2
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,3-BIS(HYDROXYMETHYL)UREA
000140-95-4
8,827
1,3-bis(hydroxymethyl)urea
C(NC(=O)NCO)O
InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
QUBQYFYWUJJAAK-UHFFFAOYSA-N
C3H8N2O3
120.11
120.053492
-1.8
81.6
66
0
4
3
2
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
4,4,4-TRIFLUOROCROTONIC ACID
071027-02-6
5,709,614
(E)-4,4,4-trifluorobut-2-enoic acid
C(=C/C(F)(F)F)\C(=O)O
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)/b2-1+
QZBAYURFHCTXOJ-OWOJBTEDSA-N
C4H3F3O2
140.06
140.008514
1.1
37.3
135
0
1
5
1
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
2-AMINOOCTADECANE-1,3-DIOL
013552-09-5
3,126
2-aminooctadecane-1,3-diol
CCCCCCCCCCCCCCCC(C(CO)N)O
InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3
OTKJDMGTUTTYMP-UHFFFAOYSA-N
C18H39NO2
301.5
301.29808
5.8
66.5
200
0
3
3
16
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
FERRIC CITRATE HYDRATE
334024-15-6
22,178,220
2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);hydrate
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3]
InChI=1S/C6H8O7.Fe.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H2/q;+3;/p-3
AJVRSHNXSHMMCH-UHFFFAOYSA-K
C6H7FeO8
262.96
262.949028
null
142
211
0
2
8
2
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
3-[[[DIMETHYL-[3-(2-METHYLPROP-2-ENOYLOXY)PROPYL]SILYL]OXY-DIMETHYLSILYL]OXY-DIMETHYLSILYL]PROPYL 2-METHYLPROP-2-ENOATE
058130-03-3
18,966,775
3-[[[dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOC(=O)C(=C)C
InChI=1S/C20H40O6Si3/c1-17(2)19(21)23-13-11-15-27(5,6)25-29(9,10)26-28(7,8)16-12-14-24-20(22)18(3)4/h1,3,11-16H2,2,4-10H3
DDHQGOQEUJIUOC-UHFFFAOYSA-N
C20H40O6Si3
460.8
460.213269
null
71.1
549
0
0
6
16
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
LITHIUM CITRATE HYDRATE
313222-91-2
17,749,107
trilithium;2-hydroxypropane-1,2,3-tricarboxylate;hydrate
[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O
InChI=1S/C6H8O7.3Li.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;1H2/q;3*+1;/p-3
OSJRPECIECUBOG-UHFFFAOYSA-K
C6H7Li3O8
228
228.062103
null
142
211
0
2
8
2
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
LANTHANUM(III) OXALATE HYDRATE
079079-18-8
516,802
bis(lanthanum(3+));oxalate;hydrate
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].O.[La+3].[La+3]
InChI=1S/3C2H2O4.2La.H2O/c3*3-1(4)2(5)6;;;/h3*(H,3,4)(H,5,6);;;1H2/q;;;2*+3;/p-6
KHZAMZAEBBFMFS-UHFFFAOYSA-H
C6H2La2O13
559.88
559.76227
null
242
60
0
1
13
0
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1,3-PROPANEDIOL, 2-METHYL-2-NITRO-
000077-49-6
6,480
2-methyl-2-nitropropane-1,3-diol
CC(CO)(CO)[N+](=O)[O-]
InChI=1S/C4H9NO4/c1-4(2-6,3-7)5(8)9/h6-7H,2-3H2,1H3
LOTYADDQWWVBDJ-UHFFFAOYSA-N
C4H9NO4
135.12
135.053158
-1.1
86.3
104
0
2
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-PENTANOL, 3-ETHYL-
000609-27-8
79,069
3-ethylpentan-2-ol
CCC(CC)C(C)O
InChI=1S/C7H16O/c1-4-7(5-2)6(3)8/h6-8H,4-5H2,1-3H3
NEHRITNOSGFGGS-UHFFFAOYSA-N
C7H16O
116.2
116.120115
2
20.2
48
0
1
1
3
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
2-UNDECANONE, 6,10-DIMETHYL-
001604-34-8
95,495
6,10-dimethylundecan-2-one
CC(C)CCCC(C)CCCC(=O)C
InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
RBGLEUBCAJNCTR-UHFFFAOYSA-N
C13H26O
198.34
198.198365
4.5
17.1
149
0
0
1
8
14
null
null
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
Carbamic acid, 2-hydroxyethyl ester
005395-01-7
21,492
2-hydroxyethyl carbamate
C(COC(=O)N)O
InChI=1S/C3H7NO3/c4-3(6)7-2-1-5/h5H,1-2H2,(H2,4,6)
BTDQXGUEVVTAMD-UHFFFAOYSA-N
C3H7NO3
105.09
105.042593
-1.1
72.6
63
0
2
3
3
7
370 °F
130-135 °C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
BUTANEDIOIC ACID, HYDROXY-, DIBUTYL ESTER, (.+-.)-
006280-99-5
95,385
dibutyl 2-hydroxybutanedioate
CCCCOC(=O)CC(C(=O)OCCCC)O
InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3
PDSCSYLDRHAHOX-UHFFFAOYSA-N
C12H22O5
246.3
246.146724
1.8
72.8
227
0
1
5
11
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHANOL, 2-[2-(2-PROPOXYETHOXY)ETHOXY]-
023305-64-8
11,355,992
2-[2-(2-propoxyethoxy)ethoxy]ethanol
CCCOCCOCCOCCO
InChI=1S/C9H20O4/c1-2-4-11-6-8-13-9-7-12-5-3-10/h10H,2-9H2,1H3
KCBPVRDDYVJQHA-UHFFFAOYSA-N
C9H20O4
192.25
192.136159
0.1
47.9
87
0
1
4
10
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
OCTANOIC ACID, 2-HEXYL-
060948-91-6
109,035
2-hexyloctanoic acid
CCCCCCC(CCCCCC)C(=O)O
InChI=1S/C14H28O2/c1-3-5-7-9-11-13(14(15)16)12-10-8-6-4-2/h13H,3-12H2,1-2H3,(H,15,16)
SQPZLZZLAPHSPL-UHFFFAOYSA-N
C14H28O2
228.37
228.20893
5.4
37.3
154
0
1
2
11
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
QUATERNARY AMMONIUM SALT
123312-54-9
93,545
dimethyl(dioctadecyl)azanium;hydrogen sulfate
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.OS(=O)(=O)[O-]
InChI=1S/C38H80N.H2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
DYJCDOZDBMRUEB-UHFFFAOYSA-M
C38H81NO4S
648.1
647.588631
null
85.8
466
0
1
4
34
44
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
ZINC EDTA (DISODIUM ZINC EDTA)
014025-21-9
51,808
disodium;zinc;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Zn+2]
InChI=1S/C10H16N2O8.2Na.Zn/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;/q;2*+1;+2/p-4
UBLOJEHIINPTTG-UHFFFAOYSA-J
C10H12N2Na2O8Zn
399.6
397.968046
null
167
293
0
0
10
7
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
ETHYL NONAFLUOROISOBUTYL ETHER
163702-06-5
205,999
1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane
CCOC(C(C(F)(F)F)(C(F)(F)F)F)(F)F
InChI=1S/C6H5F9O/c1-2-16-6(14,15)3(7,4(8,9)10)5(11,12)13/h2H2,1H3
SQEGLLMNIBLLNQ-UHFFFAOYSA-N
C6H5F9O
264.09
264.019668
3.7
9.2
225
0
0
10
3
16
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0