chempirical

Pentyl benzoate

C12H16O2CAS 2049-96-9192.26 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
Density
0.952 g/mL (at 22 °C)
Boiling point
137–138 °C (at 15 Torr)
logP
3.03Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
2049-96-9
SMILES
CCCCCOC(=O)c1ccccc1
InChIKey
QKNZNUNCDJZTCH-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzoic acid, pentyl ester
  • Amyl benzoate
  • n-Pentyl benzoate
  • n-Amyl benzoate

Work with Pentyl benzoate

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

Hexyl benzoate6789-88-497 % similar Octyl benzoate94-50-897 % similar Butyl benzoate136-60-790 % similar Propyl benzoate2315-68-677 % similar Dipentyl phthalate131-18-073 % similar Di-N-octyl phthalate117-84-071 % similar Diheptyl phthalate3648-21-371 % similar Dihexyl phthalate84-75-371 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook