Summary

IMPPAT Phytochemical identifier: IMPHY015500

Phytochemical name: Benzyl heptanoate

Synonymous chemical names:
benzyl heptanoate

External chemical identifiers:
CID:79554, ZINC:ZINC000001848569, SureChEMBL:SCHEMBL2457043

---

Chemical structure information

SMILES:
CCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChIKey:
UEDDAJQIHUEZCJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=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: 0.023

---

Chemical structure download