chempirical

cis-3-Hexenyl phenylacetate

C14H18O2CAS 42436-07-7218.30 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C14H18O2
Molar mass
218.30 g/mol
Exact mass
218.1307 Da
logP
3.13Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 92 ECHA notifiers. Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
42436-07-7
SMILES
CC/C=CCCOC(=O)Cc1ccccc1
InChIKey
FJKFIIYSBXHBCT-ARJAWSKDSA-N
InChI
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3-

Weigh it out

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

Names and synonyms

5 names
  • 3-Hexenyl phenylacetate, (3Z)-
  • Benzeneacetic acid, (3Z)-3-hexen-1-yl ester
  • Benzeneacetic acid, 3-hexenyl ester, (Z)-
  • Benzeneacetic acid, (3Z)-3-hexenyl ester
  • Z-3-Hexenyl phenylacetate

Work with cis-3-Hexenyl 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

cis-3-Hexenyl benzoate25152-85-661 % similar Butyl phenylacetate122-43-060 % similar Phenylethyl phenylacetate102-20-559 % similar Pentyl benzeneacetate5137-52-059 % similar Ethyl phenylacetate101-97-358 % similar cis-3-Hexenyl propionate33467-74-258 % similar cis-3-Hexenyl butanoate16491-36-455 % similar Isoamyl phenylacetate102-19-255 % similar

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

Same formula

Cinnamyl isovalerate140-27-2 Amyl cinnamate3487-99-8 Cyclohexylphenylacetic acid3894-09-5 4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one54757-47-0 Isoamyl cinnamate7779-65-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook