chempirical

Pentyl benzeneacetate

C13H18O2CAS 5137-52-0206.28 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Melting point
31–32 °C
logP
2.96Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
5137-52-0
SMILES
CCCCCOC(=O)Cc1ccccc1
InChIKey
LRVLBFSVAFUOGO-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

Weigh it out

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

Names and synonyms

6 names
  • Benzeneacetic acid, pentyl ester
  • Acetic acid, phenyl-, pentyl ester
  • Pentyl phenylacetate
  • Amyl phenylacetate
  • NSC 46135
  • Pentyl 2-phenylacetate

Work with Pentyl benzeneacetate

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

Butyl phenylacetate122-43-091 % similar Phenylethyl phenylacetate102-20-565 % similar Ethyl phenylacetate101-97-363 % similar Dipentyl phthalate131-18-059 % similar cis-3-Hexenyl phenylacetate42436-07-759 % similar Isobutyl phenylacetate102-13-658 % similar 2-Phenylethyl butanoate103-52-658 % similar Di-N-octyl phthalate117-84-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 1-(4-Hydroxyphenyl)-1-heptanone14392-72-4 Ibuprofen15687-27-1 3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-6-yl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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