chempirical

Isobutyl phenylacetate

C12H16O2CAS 102-13-6192.26 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
0.9307 g/mL (at 14 °C)
Boiling point
247 °C
logP
2.43Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS by 1,688 ECHA notifiers. Aggregated from 1,688 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
102-13-6
SMILES
CC(C)COC(=O)Cc1ccccc1
InChIKey
RJASFPFZACBKBE-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

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Names and synonyms

5 names
  • Benzeneacetic acid, 2-methylpropyl ester
  • Acetic acid, phenyl-, isobutyl ester
  • Isobutyl α-toluate
  • NSC 6602
  • 2-Methylpropyl 2-phenylacetate

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

Similar compounds

Isoamyl phenylacetate102-19-271 % similar Phenylethyl phenylacetate102-20-564 % similar Ethyl phenylacetate101-97-362 % similar Benzyl phenylacetate102-16-961 % similar Pentyl benzeneacetate5137-52-058 % similar Diisobutyl phthalate84-69-557 % similar Phenylethyl isovalerate140-26-157 % similar Methyl phenylacetate101-41-756 % similar

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

Same formula

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 1-Ethenyl-4-(1-ethoxyethoxy)benzene157057-20-0

Elsewhere

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