Summary

IMPPAT Phytochemical identifier: IMPHY015664

Phytochemical name: Ethyl heptanoate

Synonymous chemical names:
ethyl heptanoate

External chemical identifiers:
CID:7797, ChEMBL:CHEMBL3184220, ChEBI:86618, ZINC:ZINC000001648312, FDASRS:45R404Y5X8, SureChEMBL:SCHEMBL1585, MolPort-003-925-940

---

Chemical structure information

SMILES:
CCCCCCC(=O)OCC

InChI:
InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

InChIKey:
TVQGDYNRXLTQAP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OCC

Functional groups:
COC(C)=O

---

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: 0.221

---

Chemical structure download