Datasets:
Anonymous-07
/
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
1-IODOOCTANE
000629-27-6
12,380
1-iodooctane
CCCCCCCCI
InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
UWLHSHAHTBJTBA-UHFFFAOYSA-N
C8H17I
240.12
240.0375
5.2
0
43
0
0
0
6
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-MALIC ACID DISODIUM
000676-46-0
8,736
disodium;2-hydroxybutanedioate
C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]
InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
WPUMTJGUQUYPIV-UHFFFAOYSA-L
C4H4Na2O5
178.05
177.985412
null
100
118
0
1
5
1
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-BROMOETHYL ACETATE
000927-68-4
13,564
2-bromoethyl acetate
CC(=O)OCCBr
InChI=1S/C4H7BrO2/c1-4(6)7-3-2-5/h2-3H2,1H3
RGHQKFQZGLKBCF-UHFFFAOYSA-N
C4H7BrO2
167
165.96294
0.9
26.3
62
0
0
2
3
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(R)-(-)-2-OCTANOL
005978-70-1
80,080
(2R)-octan-2-ol
CCCCCC[C@@H](C)O
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
SJWFXCIHNDVPSH-MRVPVSSYSA-N
C8H18O
130.23
130.135765
2.9
20.2
52
0
1
1
5
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
MONOBUTYRIN
026999-06-4
11,188
2,3-dihydroxypropyl butanoate
CCCC(=O)OCC(CO)O
InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3
RIEABXYBQSLTFR-UHFFFAOYSA-N
C7H14O4
162.18
162.089209
-0.2
66.8
113
0
2
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
DIETHYLENE GLYCOL DIACETATE
000628-68-2
69,411
2-(2-acetyloxyethoxy)ethyl acetate
CC(=O)OCCOCCOC(=O)C
InChI=1S/C8H14O5/c1-7(9)12-5-3-11-4-6-13-8(2)10/h3-6H2,1-2H3
UBPGILLNMDGSDS-UHFFFAOYSA-N
C8H14O5
190.19
190.084124
-0.1
61.8
148
0
0
5
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,2-BIS(2-IODOETHOXY)ETHANE
036839-55-1
593,436
1,2-bis(2-iodoethoxy)ethane
C(COCCI)OCCI
InChI=1S/C6H12I2O2/c7-1-3-9-5-6-10-4-2-8/h1-6H2
BCAGFJXMCZSAHD-UHFFFAOYSA-N
C6H12I2O2
369.97
369.89267
2.2
18.5
53
0
0
2
7
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
LANTHANUM CHLORIDE, HEPTAHYDRATE
010025-84-0
165,791
lanthanum(3+);trichloride;heptahydrate
O.O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[La+3]
InChI=1S/3ClH.La.7H2O/h3*1H;;7*1H2/q;;;+3;;;;;;;/p-3
FDFPDGIMPRFRJP-UHFFFAOYSA-K
Cl3H14LaO7
371.37
369.886874
null
7
0
0
7
10
0
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRANS-3-HEXENEDIOIC ACID
004436-74-2
5,351,896
(E)-hex-3-enedioic acid
C(/C=C/CC(=O)O)C(=O)O
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
YHGNXQAFNHCBTK-OWOJBTEDSA-N
C6H8O4
144.12
144.042259
-0.1
74.6
141
0
2
4
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
BIS(2-ETHOXYETHYL)ADIPATE
000109-44-4
7,987
bis(2-ethoxyethyl) hexanedioate
CCOCCOC(=O)CCCCC(=O)OCCOCC
InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3
NJEMMCIKSMMBDM-UHFFFAOYSA-N
C14H26O6
290.35
290.172939
1
71.1
228
0
0
6
15
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4,6-DIOXOHEPTANOIC ACID
051568-18-4
5,312
4,6-dioxoheptanoic acid
CC(=O)CC(=O)CCC(=O)O
InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
WYEPBHZLDUPIOD-UHFFFAOYSA-N
C7H10O4
158.15
158.057909
-0.8
71.4
183
0
1
4
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ISOPROPYL MYRISTATE
000110-27-0
8,042
propan-2-yl tetradecanoate
CCCCCCCCCCCCCC(=O)OC(C)C
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
AXISYYRBXTVTFY-UHFFFAOYSA-N
C17H34O2
270.5
270.25588
7.2
26.3
199
0
0
2
14
19
null
588 K (315 °C) at 760 mm Hg
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
ETHYLENEGLYCOL MONOOLEATE
004500-01-0
5,364,420
2-hydroxyethyl (Z)-octadec-9-enoate
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
InChI=1S/C20H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10,21H,2-8,11-19H2,1H3/b10-9-
MUHFRORXWCGZGE-KTKRTIGZSA-N
C20H38O3
326.5
326.282095
6.9
46.5
274
0
1
3
18
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
OLEYL AMIDO BETAINE
025054-76-6
6,436,555
2-[dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azaniumyl]acetate
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30/h11-12H,4-10,13-23H2,1-3H3,(H-,26,28,29,30)/b12-11-
ZKWJQNCOTNUNMF-QXMHVHEDSA-N
C25H48N2O3
424.7
424.366493
7.7
69.2
456
0
1
3
20
30
null
null
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
YTTRIUM ACETATE
023363-14-6
168,102
yttrium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Y+3]
InChI=1S/3C2H4O2.Y/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
JUWHRRAPBUAYTA-UHFFFAOYSA-K
C6H9O6Y
266.04
265.945751
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3-HYDROXY-3-METHYLGLUTARIC ACID
000503-49-1
1,662
3-hydroxy-3-methylpentanedioic acid
CC(CC(=O)O)(CC(=O)O)O
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
NPOAOTPXWNWTSH-UHFFFAOYSA-N
C6H10O5
162.14
162.052823
-1.2
94.8
158
0
3
5
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
STEARAMIDOETHYL DIETHYLAMINE
016889-14-8
24,091
N-[2-(diethylamino)ethyl]octadecanamide
CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CC
InChI=1S/C24H50N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26(5-2)6-3/h4-23H2,1-3H3,(H,25,27)
KKBOOQDFOWZSDC-UHFFFAOYSA-N
C24H50N2O
382.7
382.392314
8.7
32.3
303
0
1
2
21
27
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
SULFATED ISOPROPYLOLEATE SODIUM SALT
014350-72-2
23,668,758
sodium (1-oxo-1-propan-2-yloxyoctadecan-9-yl) sulfate
CCCCCCCCCC(CCCCCCCC(=O)OC(C)C)OS(=O)(=O)[O-].[Na+]
InChI=1S/C21H42O6S.Na/c1-4-5-6-7-8-10-13-16-20(27-28(23,24)25)17-14-11-9-12-15-18-21(22)26-19(2)3;/h19-20H,4-18H2,1-3H3,(H,23,24,25);/q;+1/p-1
ZXROQEDKUJSDFM-UHFFFAOYSA-M
C21H41NaO6S
444.6
444.252155
null
101
476
0
0
6
20
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM ISOSTEAROYL-2-LACTYLATE
066988-04-3
23,662,614
sodium 2-[2-(16-methylheptadecanoyloxy)propanoyloxy]propanoate
CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChI=1S/C24H44O6.Na/c1-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-22(25)29-21(4)24(28)30-20(3)23(26)27;/h19-21H,5-18H2,1-4H3,(H,26,27);/q;+1/p-1
FOSNFLMXYRQNAF-UHFFFAOYSA-M
C24H43NaO6
450.6
450.295733
null
92.7
481
0
0
6
21
31
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM LAURATE
010124-65-9
23,675,775
potassium dodecanoate
CCCCCCCCCCCC(=O)[O-].[K+]
InChI=1S/C12H24O2.K/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1
HIDKSOTTZRMUML-UHFFFAOYSA-M
C12H23KO2
238.41
238.133512
null
40.1
138
0
0
2
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
SODIUM LINOLEATE
000822-17-3
23,676,150
sodium (9Z,12Z)-octadeca-9,12-dienoate
CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-;
WYPBVHPKMJYUEO-NBTZWHCOSA-M
C18H31NaO2
302.4
302.222175
null
40.1
272
0
0
2
14
21
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM CAPRATE
013040-18-1
23,688,501
potassium decanoate
CCCCCCCCCC(=O)[O-].[K+]
InChI=1S/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
QDIGBJJRWUZARS-UHFFFAOYSA-M
C10H19KO2
210.35
210.102211
null
40.1
115
0
0
2
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
POTASSIUM PALMITATE
002624-31-9
23,676,743
potassium hexadecanoate
CCCCCCCCCCCCCCCC(=O)[O-].[K+]
InChI=1S/C16H32O2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1
MQOCIYICOGDBSG-UHFFFAOYSA-M
C16H31KO2
294.51
294.196112
null
40.1
184
0
0
2
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
TRIETHANOLAMINE OLEATE
002717-15-9
6,433,344
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoic acid
CCCCCCCC/C=C\CCCCCCCC(=O)O.C(CO)N(CCO)CCO
InChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b10-9-;
ICLYJLBTOGPLMC-KVVVOXFISA-N
C24H49NO5
431.6
431.361074
null
101
289
0
4
6
21
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
8-METHYLNONANOIC ACID
005963-14-4
111,470
8-methylnonanoic acid
CC(C)CCCCCCC(=O)O
InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
OAOABCKPVCUNKO-UHFFFAOYSA-N
C10H20O2
172.26
172.14633
3.8
37.3
119
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
10-METHYLHENDECANOIC ACID
002724-56-3
75,942
10-methylundecanoic acid
CC(C)CCCCCCCCC(=O)O
InChI=1S/C12H24O2/c1-11(2)9-7-5-3-4-6-8-10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
QJRRBVNPIKYRQJ-UHFFFAOYSA-N
C12H24O2
200.32
200.17763
4.9
37.3
141
0
1
2
9
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
12-METHYLTETRADECANOIC ACID
005502-94-3
21,672
12-methyltetradecanoic acid
CCC(C)CCCCCCCCCCC(=O)O
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
XKLJLHAPJBUBNL-UHFFFAOYSA-N
C15H30O2
242.4
242.22458
5.5
37.3
178
0
1
2
12
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
7-OCTENYLTRIMETHOXYSILANE
052217-57-9
104,124
trimethoxy(oct-7-enyl)silane
CO[Si](CCCCCCC=C)(OC)OC
InChI=1S/C11H24O3Si/c1-5-6-7-8-9-10-11-15(12-2,13-3)14-4/h5H,1,6-11H2,2-4H3
RKLXSINPXIQKIB-UHFFFAOYSA-N
C11H24O3Si
232.39
232.149471
null
27.7
150
0
0
3
10
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
D-GLUTAMINE
005959-95-5
145,815
(2R)-2,5-diamino-5-oxopentanoic acid
C(CC(=O)N)[C@H](C(=O)O)N
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1
ZDXPYRJPNDTMRX-GSVOUGTGSA-N
C5H10N2O3
146.14
146.069142
-3.1
106
146
0
3
4
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM ACETATE
006192-13-8
22,567
neodymium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Nd+3]
InChI=1S/3C2H4O2.Nd/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
KETUDCKOKOGBJB-UHFFFAOYSA-K
C6H9NdO6
321.37
318.94764
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PLUS-MINUS-CITRAMALIC ACID SODIUM
102601-31-0
1,081
2-hydroxy-2-methylbutanedioic acid
CC(CC(=O)O)(C(=O)O)O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
XFTRTWQBIOMVPK-UHFFFAOYSA-N
C5H8O5
148.11
148.037173
-0.9
94.8
163
0
3
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-METHYLADIPIC ACID
003058-01-3
12,292
3-methylhexanedioic acid
CC(CCC(=O)O)CC(=O)O
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
SYEOWUNSTUDKGM-UHFFFAOYSA-N
C7H12O4
160.17
160.073559
0.4
74.6
153
0
2
4
5
11
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-1,1-DIFLUOROETHANE
000075-82-1
6,402
1,2-dibromo-1,1-difluoroethane
C(C(F)(F)Br)Br
InChI=1S/C2H2Br2F2/c3-1-2(4,5)6/h1H2
DPOZWTRVXPUOQW-UHFFFAOYSA-N
C2H2Br2F2
223.84
223.84708
2.5
0
44
0
0
2
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PHYTANIC ACID
014721-66-5
26,840
3,7,11,15-tetramethylhexadecanoic acid
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
RLCKHJSFHOZMDR-UHFFFAOYSA-N
C20H40O2
312.5
312.302831
8.3
37.3
273
0
1
2
14
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIZMA ACETATE
006850-28-8
16,218,782
acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol
CC(=O)O.C(C(CO)(CO)N)O
InChI=1S/C4H11NO3.C2H4O2/c5-4(1-6,2-7)3-8;1-2(3)4/h6-8H,1-3,5H2;1H3,(H,3,4)
PIEPQKCYPFFYMG-UHFFFAOYSA-N
C6H15NO5
181.19
181.095023
null
124
85
0
5
6
3
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
5,7-DIOXOOCTANOIC ACID
051568-19-5
318,731
5,7-dioxooctanoic acid
CC(=O)CC(=O)CCCC(=O)O
InChI=1S/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h2-5H2,1H3,(H,11,12)
JOQHEPMHRUHJFD-UHFFFAOYSA-N
C8H12O4
172.18
172.073559
-0.4
71.4
195
0
1
4
6
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIZMA SUCCINATE
085169-32-0
3,086,186
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);butanedioic acid
C(CC(=O)O)C(=O)O.C(C(CO)(CO)N)O.C(C(CO)(CO)N)O
InChI=1S/2C4H11NO3.C4H6O4/c2*5-4(1-6,2-7)3-8;5-3(6)1-2-4(7)8/h2*6-8H,1-3,5H2;1-2H2,(H,5,6)(H,7,8)
CFJZQNZZGQDONE-UHFFFAOYSA-N
C12H28N2O10
360.36
360.174395
null
248
147
0
10
12
9
24
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TETRAPROPYLAMMONIUM IODIDE
000631-40-3
12,429
tetrapropylazanium iodide
CCC[N+](CCC)(CCC)CCC.[I-]
InChI=1S/C12H28N.HI/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1
GKXDJYKZFZVASJ-UHFFFAOYSA-M
C12H28IN
313.26
313.12665
null
0
80
0
0
1
8
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CYANOPROPYLTRIETHOXYSILANE
001067-47-6
14,024
4-triethoxysilylbutanenitrile
CCO[Si](CCCC#N)(OCC)OCC
InChI=1S/C10H21NO3Si/c1-4-12-15(13-5-2,14-6-3)10-8-7-9-11/h4-8,10H2,1-3H3
VGIURMCNTDVGJM-UHFFFAOYSA-N
C10H21NO3Si
231.36
231.12907
null
51.5
185
0
0
4
9
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
DL-A-HYDROXYISOVALERIC ACID
000600-37-3
99,823
2-hydroxy-3-methylbutanoic acid
CC(C)C(C(=O)O)O
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
NGEWQZIDQIYUNV-UHFFFAOYSA-N
C5H10O3
118.13
118.062994
0.5
57.5
87
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
NERVONIC ACID
000506-37-6
5,281,120
(Z)-tetracos-15-enoic acid
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-
GWHCXVQVJPWHRF-KTKRTIGZSA-N
C24H46O2
366.6
366.349781
9.8
37.3
309
0
1
2
21
26
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NEODYMIUM(III) ACETATE HYDRATE
334869-71-5
167,312,550
acetic acid;neodymium(3+);hydrate
CC(=O)O.CC(=O)O.CC(=O)O.O.[Nd+3]
InChI=1S/3C2H4O2.Nd.H2O/c3*1-2(3)4;;/h3*1H3,(H,3,4);;1H2/q;;;+3;
GMQPBTKWMZBSCT-UHFFFAOYSA-N
C6H14NdO7+3
342.41
339.98168
null
113
31
3
4
7
0
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POTASSIUM THIOACETATE
010387-40-3
4,463,282
potassium ethanethioate
CC(=O)[S-].[K+]
InChI=1S/C2H4OS.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
AFNBMGLGYSGFEZ-UHFFFAOYSA-M
C2H3KOS
114.21
113.954167
null
18.1
36
0
0
2
0
5
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DL-B-HYDROXYCAPRIC ACID
005561-87-5
26,612
3-hydroxydecanoic acid
CCCCCCCC(CC(=O)O)O
InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
FYSSBMZUBSBFJL-UHFFFAOYSA-N
C10H20O3
188.26
188.141245
2.5
57.5
134
0
2
3
8
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(2-HYDROXYPROPYL) METHACRYLAMIDE
021442-01-3
38,622
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CC(CNC(=O)C(=C)C)O
InChI=1S/C7H13NO2/c1-5(2)7(10)8-4-6(3)9/h6,9H,1,4H2,2-3H3,(H,8,10)
OKPYIWASQZGASP-UHFFFAOYSA-N
C7H13NO2
143.18
143.094629
0.3
49.3
143
0
2
2
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-HEXANESULFONIC ACID, SODIUM SALT MONOHYDRATE
002832-45-3
45,051,861
null
CCCCCCS(=O)(=O)O.[Na]
InChI=1S/C6H14O3S.Na/c1-2-3-4-5-6-10(7,8)9;/h2-6H2,1H3,(H,7,8,9);
PSFLWCHUBVMPRM-UHFFFAOYSA-N
C6H14NaO3S
189.23
189.056135
null
62.8
154
0
1
3
5
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CYANOETHYLTRIETHOXYSILANE
000919-31-3
13,522
3-triethoxysilylpropanenitrile
CCO[Si](CCC#N)(OCC)OCC
InChI=1S/C9H19NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-7,9H2,1-3H3
GBQYMXVQHATSCC-UHFFFAOYSA-N
C9H19NO3Si
217.34
217.11342
null
51.5
173
0
0
4
8
14
null
null
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
1
0
0
1
N-METHYL-3-AMINOPROPYLTRIMETHOXYSILANE
003069-25-8
76,480
N-methyl-3-trimethoxysilylpropan-1-amine
CNCCC[Si](OC)(OC)OC
InChI=1S/C7H19NO3Si/c1-8-6-5-7-12(9-2,10-3)11-4/h8H,5-7H2,1-4H3
DVYVMJLSUSGYMH-UHFFFAOYSA-N
C7H19NO3Si
193.32
193.11342
null
39.7
101
0
1
4
7
12
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
3,3'-THIODIPROPANOL
010595-09-2
66,358
3-(3-hydroxypropylsulfanyl)propan-1-ol
C(CO)CSCCCO
InChI=1S/C6H14O2S/c7-3-1-5-9-6-2-4-8/h7-8H,1-6H2
QRQVZZMTKYXEKC-UHFFFAOYSA-N
C6H14O2S
150.24
150.071451
0.2
65.8
44
0
2
3
6
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2,2,3,3-TETRAFLUORO-1,4-BUTANEDIOL
000425-61-6
136,270
2,2,3,3-tetrafluorobutane-1,4-diol
C(C(C(CO)(F)F)(F)F)O
InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2
CDZXJJOGDCLNKX-UHFFFAOYSA-N
C4H6F4O2
162.08
162.030392
0.1
40.5
99
0
2
6
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
9-BROMO-1-NONANOL
055362-80-6
108,700
9-bromononan-1-ol
C(CCCCO)CCCCBr
InChI=1S/C9H19BrO/c10-8-6-4-2-1-3-5-7-9-11/h11H,1-9H2
USJDOLXCPFASNV-UHFFFAOYSA-N
C9H19BrO
223.15
222.06193
3.4
20.2
66
0
1
1
8
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
PALMITOLEIC ACID METHYL ESTER
001120-25-8
643,801
methyl (Z)-hexadec-9-enoate
CCCCCC/C=C\CCCCCCCC(=O)OC
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
IZFGRAGOVZCUFB-HJWRWDBZSA-N
C17H32O2
268.4
268.24023
6.5
26.3
221
0
0
2
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
NERVONIC ACID METHYL ESTER
002733-88-2
5,364,841
methyl (Z)-tetracos-15-enoate
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC
InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10-
AINIZSBLAFHZCP-KHPPLWFESA-N
C25H48O2
380.6
380.365431
10.8
26.3
322
0
0
2
22
27
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CIS-VACCENIC ACID
000506-17-2
5,282,761
(Z)-octadec-11-enoic acid
CCCCCC/C=C\CCCCCCCCCC(=O)O
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
UWHZIFQPPBDJPM-FPLPWBNLSA-N
C18H34O2
282.5
282.25588
6.5
37.3
234
0
1
2
15
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
11-MERCAPTOUNDECANOIC ACID
071310-21-9
543,502
11-sulfanylundecanoic acid
C(CCCCCS)CCCCC(=O)O
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
GWOLZNVIRIHJHB-UHFFFAOYSA-N
C11H22O2S
218.36
218.134051
4
38.3
137
0
2
3
10
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-HOMOCYSTEINESULFINIC ACID
002686-70-6
75,896
(2S)-2-amino-4-sulfinobutanoic acid
C(CS(=O)O)[C@@H](C(=O)O)N
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
PDNJLMZEGXHSCU-VKHMYHEASA-N
C4H9NO4S
167.19
167.025229
-3.8
120
148
0
3
6
4
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-CYSTEINESULFINIC ACID
207121-48-0
16,211,766
(2R)-2-amino-3-sulfinopropanoic acid;hydrate
C([C@@H](C(=O)O)N)S(=O)O.O
InChI=1S/C3H7NO4S.H2O/c4-2(3(5)6)1-9(7)8;/h2H,1,4H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
YQIXTMZYGQXTCZ-DKWTVANSSA-N
C3H9NO5S
171.17
171.020144
null
121
136
0
4
7
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
UNDECYL CYANIDE
002437-25-4
17,092
dodecanenitrile
CCCCCCCCCCCC#N
InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
VXCUURYYWGCLIH-UHFFFAOYSA-N
C12H23N
181.32
181.18305
4.7
23.8
131
0
0
1
9
13
null
null
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
PERFLUORONONANE
000375-96-2
520,856
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-icosafluorononane
C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI=1S/C9F20/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)29
UVWPNDVAQBNQBG-UHFFFAOYSA-N
C9F20
488.06
487.968063
7.1
0
548
0
0
20
6
29
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CIS-10-NONADECENOIC ACID
073033-09-7
5,312,513
(Z)-nonadec-10-enoic acid
CCCCCCCC/C=C\CCCCCCCCC(=O)O
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-
BBOWBNGUEWHNQZ-KTKRTIGZSA-N
C19H36O2
296.5
296.27153
7.1
37.3
246
0
1
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
CIS-10-HEPTADECENOIC ACID
029743-97-3
5,312,435
(Z)-heptadec-10-enoic acid
CCCCCC/C=C\CCCCCCCCC(=O)O
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-
GDTXICBNEOEPAZ-FPLPWBNLSA-N
C17H32O2
268.4
268.24023
6.9
37.3
221
0
1
2
14
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(3-AMINOPROPYL)-2-METHYL-2-PROPENAMIDE MONOHYDROCHLORIDE
072607-53-5
10,375,005
N-(3-aminopropyl)-2-methylprop-2-enamide;hydrochloride
CC(=C)C(=O)NCCCN.Cl
InChI=1S/C7H14N2O.ClH/c1-6(2)7(10)9-5-3-4-8;/h1,3-5,8H2,2H3,(H,9,10);1H
XHIRWEVPYCTARV-UHFFFAOYSA-N
C7H15ClN2O
178.66
178.087291
null
55.1
132
0
3
2
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
HEXADECANEDIOIC ACID
000505-54-4
10,459
hexadecanedioic acid
C(CCCCCCCC(=O)O)CCCCCCC(=O)O
InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
QQHJDPROMQRDLA-UHFFFAOYSA-N
C16H30O4
286.41
286.214409
5.4
74.6
225
0
2
4
15
20
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-NONANETHIOL
001455-21-6
15,077
nonane-1-thiol
CCCCCCCCCS
InChI=1S/C9H20S/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
ZVEZMVFBMOOHAT-UHFFFAOYSA-N
C9H20S
160.32
160.128572
5.2
1
52
0
1
1
7
10
78 °C
220 °C
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
17-METHYLSTEARIC ACID
002724-59-6
3,083,779
17-methyloctadecanoic acid
CC(C)CCCCCCCCCCCCCCCC(=O)O
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
YETXGSGCWODRAA-UHFFFAOYSA-N
C19H38O2
298.5
298.287181
7.7
37.3
224
0
1
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
13-METHYLMYRISTIC ACID
002485-71-4
151,014
13-methyltetradecanoic acid
CC(C)CCCCCCCCCCCC(=O)O
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
ZOCYQVNGROEVLU-UHFFFAOYSA-N
C15H30O2
242.4
242.22458
5.5
37.3
176
0
1
2
12
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
4-BROMO-2-METHYL-2-BUTENE
000870-63-3
70,092
1-bromo-3-methylbut-2-ene
CC(=CCBr)C
InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
LOYZVRIHVZEDMW-UHFFFAOYSA-N
C5H9Br
149.03
147.98876
2.5
0
51
0
0
0
1
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
GERANYL BROMIDE
006138-90-5
5,365,867
(2E)-1-bromo-3,7-dimethylocta-2,6-diene
CC(=CCC/C(=C/CBr)/C)C
InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+
JSCUZAYKVZXKQE-JXMROGBWSA-N
C10H17Br
217.15
216.05136
4.3
0
150
0
0
0
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-T-BOC-L-ALANINE
015761-38-3
85,082
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
QVHJQCGUWFKTSE-YFKPBYRVSA-N
C8H15NO4
189.21
189.100108
0.9
75.6
207
0
2
4
4
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-ALANINAMIDE HYDROCHLORIDE
033208-99-0
2,775,816
(2S)-2-aminopropanamide;hydrochloride
C[C@@H](C(=O)N)N.Cl
InChI=1S/C3H8N2O.ClH/c1-2(4)3(5)6;/h2H,4H2,1H3,(H2,5,6);1H/t2-;/m0./s1
FIAINKIUSZGVGX-DKWTVANSSA-N
C3H9ClN2O
124.57
124.040341
null
69.1
61
0
3
2
1
7
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-CHLOROTETRADECANE
002425-54-9
17,043
1-chlorotetradecane
CCCCCCCCCCCCCCCl
InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3
RNHWYOLIEJIAMV-UHFFFAOYSA-N
C14H29Cl
232.83
232.195779
7.9
0
102
0
0
0
12
15
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-METHYL-2-PROPENE-1-SULFONIC ACID, SODIUM SALT
001561-92-8
23,663,624
sodium 2-methylprop-2-ene-1-sulfonate
CC(=C)CS(=O)(=O)[O-].[Na+]
InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1
SZHIIIPPJJXYRY-UHFFFAOYSA-M
C4H7NaO3S
158.15
158.00136
null
65.6
176
0
0
3
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
1
0
1
DECYLTRIMETHYLAMMONIUM BROMIDE
002082-84-0
16,388
decyl(trimethyl)azanium bromide
CCCCCCCCCC[N+](C)(C)C.[Br-]
InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
PLMFYJJFUUUCRZ-UHFFFAOYSA-M
C13H30BrN
280.29
279.15616
null
0
113
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
OLEIC ACID OLEYL ESTER
003687-45-4
5,364,672
[(Z)-octadec-9-enyl] (Z)-octadec-9-enoate
CCCCCCCC/C=C\CCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-
BARWIPMJPCRCTP-CLFAGFIQSA-N
C36H68O2
532.9
532.521931
15.5
26.3
507
0
0
2
32
38
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
AMMONIUM DIETHYLDITHIOCARBAMATE
021124-33-4
88,794
azane;diethylcarbamodithioic acid
CCN(CC)C(=S)S.N
InChI=1S/C5H11NS2.H3N/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);1H3
JSYCNFYVINPILE-UHFFFAOYSA-N
C5H14N2S2
166.3
166.059841
null
37.3
78
0
2
3
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
N-(TRIMETHYLSILYL) ACETAMIDE
013435-12-6
25,989
N-trimethylsilylacetamide
CC(=O)N[Si](C)(C)C
InChI=1S/C5H13NOSi/c1-5(7)6-8(2,3)4/h1-4H3,(H,6,7)
LWFWUJCJKPUZLV-UHFFFAOYSA-N
C5H13NOSi
131.25
131.076641
null
29.1
95
0
1
1
1
8
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
CHROMIUM ACETYLACETONATE
021679-31-2
89,012
chromium(3+);tris(4-oxopent-2-en-2-olate)
CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Cr+3]
InChI=1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
JWORPXLMBPOPPU-UHFFFAOYSA-K
C15H21CrO6
349.32
349.074318
null
120
90
0
0
6
3
22
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL VALINATE HYDROCHLORIDE
006306-52-1
111,190
methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CC(C)[C@@H](C(=O)OC)N.Cl
InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1
KUGLDBMQKZTXPW-JEDNCBNOSA-N
C6H14ClNO2
167.63
167.071306
null
52.3
101
0
2
3
3
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
METHYL L-ISOLEUCINATE HYDROCHLORIDE
018598-74-8
11,171,351
methyl (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CC[C@H](C)[C@@H](C(=O)OC)N.Cl
InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
GGTBEWGOPAFTTH-GEMLJDPKSA-N
C7H16ClNO2
181.66
181.086956
null
52.3
114
0
2
3
4
11
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
CESIUM METHANESULFONATE
002550-61-0
5,148,066
cesium methanesulfonate
CS(=O)(=O)[O-].[Cs+]
InChI=1S/CH4O3S.Cs/c1-5(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
DJKJXRLREATOMF-UHFFFAOYSA-M
CH3CsO3S
228.01
227.885742
null
65.6
96
0
0
3
0
6
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
ZEOLITE MS 5A
069912-79-4
19,758,701
aluminum;sodium;bis(dioxido(oxo)silane)
[O-][Si](=O)[O-].[O-][Si](=O)[O-].[Na+].[Al+3]
InChI=1S/Al.Na.2O3Si/c;;2*1-4(2)3/q+3;+1;2*-2
URGAHOPLAPQHLN-UHFFFAOYSA-N
AlNaO6Si2
202.14
201.894649
null
126
18
0
0
6
0
10
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIDODECYLDIMETHYLAMMONIUM BROMIDE
003282-73-3
18,669
didodecyl(dimethyl)azanium bromide
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChI=1S/C26H56N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1
XRWMGCFJVKDVMD-UHFFFAOYSA-M
C26H56BrN
462.6
461.35961
null
0
245
0
0
1
22
28
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
DIMETHYLMALONIC ACID
000595-46-0
11,686
2,2-dimethylpropanedioic acid
CC(C)(C(=O)O)C(=O)O
InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
OREAFAJWWJHCOT-UHFFFAOYSA-N
C5H8O4
132.11
132.042259
0.4
74.6
131
0
2
4
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
L-LEUCINE T-BUTYL ESTER HYDROCHLORIDE
002748-02-9
12,451,443
tert-butyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CC(C)C[C@@H](C(=O)OC(C)(C)C)N.Cl
InChI=1S/C10H21NO2.ClH/c1-7(2)6-8(11)9(12)13-10(3,4)5;/h7-8H,6,11H2,1-5H3;1H/t8-;/m0./s1
RFUWRXIYTQGFGA-QRPNPIFTSA-N
C10H22ClNO2
223.74
223.133907
null
52.3
170
0
2
3
5
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
YTTRIUM SULFATE OCTAHYDRATE
007446-33-5
165,608
bis(yttrium(3+));trisulfate;octahydrate
O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Y+3].[Y+3]
InChI=1S/3H2O4S.8H2O.2Y/c3*1-5(2,3)4;;;;;;;;;;/h3*(H2,1,2,3,4);8*1H2;;/q;;;;;;;;;;;2*+3/p-6
OMBXBIHFXZAMLA-UHFFFAOYSA-H
H16O20S3Y2
610.1
609.751383
null
274
62
0
8
20
0
25
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
POLY(DIMETHYLSILOXANE), BIS(HYDROXYALKYL) TERMINATED
156327-07-0
22,558,249
2-[3-[[3-(2-hydroxyethoxy)propyl-dimethylsilyl]oxy-dimethylsilyl]propoxy]ethanol
C[Si](C)(CCCOCCO)O[Si](C)(C)CCCOCCO
InChI=1S/C14H34O5Si2/c1-20(2,13-5-9-17-11-7-15)19-21(3,4)14-6-10-18-12-8-16/h15-16H,5-14H2,1-4H3
BGHSBLYBOOUZFE-UHFFFAOYSA-N
C14H34O5Si2
338.59
338.194477
null
68.2
226
0
2
5
14
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
YTTRIUM ACETYLACETONATE HYDRATE
207801-29-4
22,836,449
tris((Z)-4-hydroxypent-3-en-2-one);yttrium;hydrate
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.O.[Y]
InChI=1S/3C5H8O2.H2O.Y/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;/b3*4-3-;;
XTPGSXBDDAFYGV-KJVLTGTBSA-N
C15H26O7Y
407.27
407.073691
null
113
103
0
4
7
3
23
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
1
STEARIC-2,2-D2 ACID
019905-58-9
12,346,568
2,2-dideuteriooctadecanoic acid
[2H]C([2H])(CCCCCCCCCCCCCCCC)C(=O)O
InChI=1S/C18H36O2/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)/i17D2
QIQXTHQIDYTFRH-FBCWWBABSA-N
C18H36O2
286.5
286.284084
7.4
37.3
202
0
1
2
16
20
null
null
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1H,1H-PERFLUORO-1-DECANOL
000307-37-9
2,733,275
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecan-1-ol
C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI=1S/C10H3F19O/c11-2(12,1-30)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h30H,1H2
NIRPXSQCRWXHNZ-UHFFFAOYSA-N
C10H3F19O
500.1
499.98805
6
20.2
628
0
1
20
8
30
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRI-T-BUTOXYSILANOL
018166-43-3
316,157
hydroxy-tris[(2-methylpropan-2-yl)oxy]silane
CC(C)(C)O[Si](O)(OC(C)(C)C)OC(C)(C)C
InChI=1S/C12H28O4Si/c1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9/h13H,1-9H3
HLDBBQREZCVBMA-UHFFFAOYSA-N
C12H28O4Si
264.43
264.175686
null
47.9
204
0
1
4
6
17
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TRIETHOXYSILYLPROPYLETHYLCARBAMATE
017945-05-0
87,367
ethyl N-(3-triethoxysilylpropyl)carbamate
CCOC(=O)NCCC[Si](OCC)(OCC)OCC
InChI=1S/C12H27NO5Si/c1-5-15-12(14)13-10-9-11-19(16-6-2,17-7-3)18-8-4/h5-11H2,1-4H3,(H,13,14)
MVUXVDIFQSGECB-UHFFFAOYSA-N
C12H27NO5Si
293.43
293.16585
null
66
223
0
1
5
12
19
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
SAMARIUM (III) BROMIDE, ANHYDROUS
013759-87-0
83,706
tribromosamarium
Br[Sm](Br)Br
InChI=1S/3BrH.Sm/h3*1H;/q;;;+3/p-3
ICKYUJFKBKOPJT-UHFFFAOYSA-K
Br3Sm
390.1
390.6727
null
0
8
0
0
0
0
4
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
2-(N-ETHYLPERFLUOROOCTANESULFONAMIDO)ETHYL METHACRYLATE
000376-14-7
67,823
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CCN(CCOC(=O)C(=C)C)S(=O)(=O)C(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/C16H14F17NO4S/c1-4-34(5-6-38-8(35)7(2)3)39(36,37)16(32,33)14(27,28)12(23,24)10(19,20)9(17,18)11(21,22)13(25,26)15(29,30)31/h2,4-6H2,1,3H3
DBCGADAHIXJHCE-UHFFFAOYSA-N
C16H14F17NO4S
639.3
639.037208
6.6
72.1
1,030
0
0
22
14
39
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
HOLMIUM ACETATE
025519-09-9
168,384
holmium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ho+3]
InChI=1S/3C2H4O2.Ho/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
HWQRVFRWLQGBFV-UHFFFAOYSA-K
C6H9HoO6
342.06
341.970242
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
TERBIUM ACETATE
025519-07-7
168,383
terbium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Tb+3]
InChI=1S/3C2H4O2.Tb/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
JQBILSNVGUAPMM-UHFFFAOYSA-K
C6H9O6Tb
336.06
335.96527
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
THULIUM(III) ACETATE
039156-80-4
170,163
thulium(3+) triacetate
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Tm+3]
InChI=1S/3C2H4O2.Tm/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3
SNMVVAHJCCXTQR-UHFFFAOYSA-K
C6H9O6Tm
346.07
345.974132
null
120
25
0
0
6
0
13
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
(2-AMINOETHYL)TRIMETHYLAMMONIUM CHLORIDE HYDROCHLORIDE
003399-67-5
16,211,104
2-aminoethyl(trimethyl)azanium;chloride;hydrochloride
C[N+](C)(C)CCN.Cl.[Cl-]
InChI=1S/C5H15N2.2ClH/c1-7(2,3)5-4-6;;/h4-6H2,1-3H3;2*1H/q+1;;/p-1
GJBYCNLSIBQCRF-UHFFFAOYSA-M
C5H16Cl2N2
175.1
174.069054
null
26
44
0
2
2
2
9
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1,6-HEXANEDIOL DIMETHACRYLATE
006606-59-3
81,080
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C
InChI=1S/C14H22O4/c1-11(2)13(15)17-9-7-5-6-8-10-18-14(16)12(3)4/h1,3,5-10H2,2,4H3
SAPGBCWOQLHKKZ-UHFFFAOYSA-N
C14H22O4
254.32
254.151809
3.4
52.6
286
0
0
4
11
18
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1
1-BROMOEICOSANE
004276-49-7
20,271
1-bromoicosane
CCCCCCCCCCCCCCCCCCCCBr
InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
CZASMUMJSKOHFJ-UHFFFAOYSA-N
C20H41Br
361.4
360.23916
11.4
0
167
0
0
0
18
21
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
EUROPIUM (III) ACETATE, HYDRATE
062667-64-5
16,212,055
acetic acid;europium;hydrate
CC(=O)O.CC(=O)O.CC(=O)O.O.[Eu]
InChI=1S/3C2H4O2.Eu.H2O/c3*1-2(3)4;;/h3*1H3,(H,3,4);;1H2
RWVNKGWAXJFQSB-UHFFFAOYSA-N
C6H14EuO7
350.14
350.99519
null
113
127
0
4
7
0
14
null
null
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
1