Summary

IMPPAT Phytochemical identifier: IMPHY008067

Phytochemical name: Ethyl phenylacetate

Synonymous chemical names:
benzene aceticacid,ethyl ester, ethyl phenylacetate

External chemical identifiers:
CID:7590, ChEMBL:CHEMBL3183476, ZINC:ZINC000000388060, FDASRS:V6CNZ04D8O, SureChEMBL:SCHEMBL112999, MolPort-001-779-803

---

Chemical structure information

SMILES:
CCOC(=O)Cc1ccccc1

InChI:
InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey:
DULCUDSUACXJJC-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)Ccccccc6

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: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: -0.523

---

Chemical structure download