chempirical

Isooctyl mercaptoacetate

C10H20O2SCAS 25103-09-7204.33 g/mol

Open in Covalent MOL file
OOSH
EsterThiol

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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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