3-Sulfanylhexyl butyrate

C10H20O2SCAS 136954-21-7204.33 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
0.96–0.965 g/mL
Boiling point
196 °C
logP
2.82Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
7

Hazards

Not classified as hazardous under GHS by 92 ECHA notifiers. Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
136954-21-7
SMILES
CCCC(=O)OCCC(S)CCC
InChIKey
TZNJKOLXWHXDAF-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/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

2 names
  • Butanoic acid, 3-mercaptohexyl ester
  • 3-Mercaptohexyl butyrate

Work with 3-Sulfanylhexyl butyrate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Mercaptohexyl hexanoate136954-22-879 % similar 3-Sulfanylhexyl acetate136954-20-663 % similar Isoamyl butyrate106-27-462 % similar Propyl butyrate105-66-858 % similar Butyl butyrate109-21-755 % similar Pentyl butyrate540-18-153 % similar Octyl butyrate110-39-451 % similar Hexyl butyrate2639-63-651 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isooctyl mercaptoacetate25103-09-7 2-Ethylhexyl thioglycolate7659-86-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook