Isooctyl mercaptoacetate

C₁₀H₂₀O₂SCAS 25103-09-7204.33 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₂₀O₂S
Molar mass: 204.33 g/mol
Exact mass: 204.1184 Da
Density: 0.9736 g/mL (at 25 °C)
Boiling point: 125 °C (at 17 Torr)
logP: 2.68Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed85.3% of notifiers
H317 May cause an allergic skin reaction84.9% of notifiers
H319 Causes serious eye irritation14.7% of notifiers
H400 Very toxic to aquatic life84.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects51.6% of notifiers
H412 Harmful to aquatic life with long lasting effects15.1% of notifiers

Aggregated from 258 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

25103-09-7

SMILES

CC(C)CCCCCOC(=O)CS

InChIKey

RZBBHEJLECUBJT-UHFFFAOYSA-N

InChI

InChI=1S/C10H20O2S/c1-9(2)6-4-3-5-7-12-10(11)8-13/h9,13H,3-8H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

Acetic acid, 2-mercapto-, isooctyl ester
Acetic acid, mercapto-, isooctyl ester
Isooctyl alcohol, mercaptoacetate
Isooctyl thioglycolate
Isooctyl 2-mercaptoacetate

Work with Isooctyl mercaptoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diisodecyl adipate27178-16-170 % similar Diisooctyl sebacate27214-90-070 % similar Isodecyl pelargonate109-32-061 % similar Isooctyl palmitate1341-38-461 % similar Butyl thioglycolate10047-28-656 % similar Diisooctyl maleate1330-76-356 % similar 1,2-Cyclohexane dicarboxylic acid diisononyl ester166412-78-856 % similar Glycol dimercaptoacetate123-81-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Sulfanylhexyl butyrate136954-21-7 2-Ethylhexyl thioglycolate7659-86-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook