Summary

IMPPAT Phytochemical identifier: IMPHY006003

Phytochemical name: Phenethyl acetate

Synonymous chemical names:
2-phenethyl acetate, 2-phenethylacetate, 2-phenyiethyi acetate, 2-phenylethyl acetate, beta-phenylethyl acetate, phenethyl acetate, phenyl ethyl acetate, phenylethyl acetate

External chemical identifiers:
CID:7654, ChEMBL:CHEMBL3184025, ChEBI:31988, ZINC:ZINC000000388671, FDASRS:67733846OW, SureChEMBL:SCHEMBL111422, MolPort-002-317-261

---

Chemical structure information

SMILES:
CC(=O)OCCc1ccccc1

InChI:
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey:
MDHYEMXUFSJLGV-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCcccccc6

Functional groups:
COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.261

---

Chemical structure download