Summary

IMPPAT Phytochemical identifier: IMPHY015505

Phytochemical name: Benzyl octanoate

Synonymous chemical names:
benzyl octanoate

External chemical identifiers:
CID:82511, ZINC:ZINC000001608575, SureChEMBL:SCHEMBL872955, MolPort-006-119-427

---

Chemical structure information

SMILES:
CCCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3

InChIKey:
MWQWCHLIPMDVLS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCcccccc6

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

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.021

---

Chemical structure download