Phenylethyl phenylacetate
Properties
- Molecular formula
- C16H16O2
- Molar mass
- 240.30 g/mol
- Exact mass
- 240.1150 Da
- Density
- 1.079–1.082 g/mL
- Melting point
- 26.5 °C
- Boiling point
- 330 °C
- logP
- 3.02Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 5
Hazards
- H411 Toxic to aquatic life with long lasting effects96.8% of notifiers
Aggregated from 1,880 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P273, P391, P501
Identifiers
CAS number
102-20-5SMILES
O=C(Cc1ccccc1)OCCc1ccccc1InChIKey
ZOZIRNMDEZKZHM-UHFFFAOYSA-NInChI
InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Benzeneacetic acid, 2-phenylethyl ester
- Acetic acid, phenyl-, phenethyl ester
- Benzylcarbinyl α-toluate
- β-Phenylethyl phenylacetate
- 2-Phenylethyl phenylacetate
- Phenethyl phenylacetate
- NSC 6676
- 2-Phenylethyl 2-phenylethanoate
- 2-Phenylethyl 2-phenylacetate
Work with Phenylethyl 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 phenylacetate102-19-270 % similar
Benzyl phenylacetate102-16-969 % similar
2-Phenethyl propionate122-70-368 % similar
Butyl phenylacetate122-43-067 % similar
Pentyl benzeneacetate5137-52-065 % similar
Ethyl phenylacetate101-97-365 % similar
Isobutyl phenylacetate102-13-664 % similar
2-Phenylethyl butanoate103-52-664 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds