3-(Methylthio)hexyl acetate

C₉H₁₈O₂SCAS 51755-85-2190.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₈O₂S
Molar mass: 190.30 g/mol
Exact mass: 190.1028 Da
Density: 0.982–0.99 g/mL
logP: 2.47Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation32.6% of notifiers

Aggregated from 132 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P280, P302+P352, P321, P332+P317, P362+P364

Identifiers

CAS number

51755-85-2

SMILES

CCCC(CCOC(C)=O)SC

InChIKey

VIQXICKUKPVFRK-UHFFFAOYSA-N

InChI

InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3

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Names and synonyms

2 names

1-Hexanol, 3-(methylthio)-, 1-acetate
1-Hexanol, 3-(methylthio)-, acetate

Work with 3-(Methylthio)hexyl acetate

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

3-Sulfanylhexyl acetate136954-20-657 % similar Propyl acetate109-60-453 % similar Butyl acetate123-86-450 % similar Isoamyl acetate123-92-249 % similar Amyl acetate628-63-749 % similar 1,3-Nonanediol acetate1322-17-448 % similar Heptyl acetate112-06-147 % similar Octyl acetate112-14-147 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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