Summary

IMPPAT Phytochemical identifier: IMPHY017224

Phytochemical name: Phenethyl octanoate

Synonymous chemical names:
2-phenyl ethyl-n-octanoate, phenylethyl octanoate

External chemical identifiers:
CID:229888, ChEBI:171699, ZINC:ZINC000001608733, FDASRS:89J4RI53EZ, SureChEMBL:SCHEMBL873938

---

Chemical structure information

SMILES:
CCCCCCCC(=O)OCCc1ccccc1

InChI:
InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3

InChIKey:
ASETYIALRXDVDF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=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: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.116

---

Chemical structure download