Butyl phenylacetate

C12H16O2CAS 122-43-0192.26 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
0.998 g/mL (at 20 °C)
Boiling point
138–140 °C (at 19 Torr)
logP
2.57Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 130 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
122-43-0
SMILES
CCCCOC(=O)Cc1ccccc1
InChIKey
LDOXTQYWWYXYSQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzeneacetic acid, butyl ester
  • Acetic acid, phenyl-, butyl ester
  • Phenylethanoic acid butyl ester
  • Butyl benzeneacetate

Work with Butyl phenylacetate

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

Pentyl benzeneacetate5137-52-091 % similar Phenylethyl phenylacetate102-20-567 % similar Ethyl phenylacetate101-97-365 % similar Isoamyl phenylacetate102-19-261 % similar cis-3-Hexenyl phenylacetate42436-07-760 % similar Benzyl butyl phthalate85-68-760 % similar Butyl phthalyl butyl glycolate85-70-160 % similar Benzyl phenylacetate102-16-959 % 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 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

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