Summary

IMPPAT Phytochemical identifier: IMPHY016753

Phytochemical name: Methyl valerate

Synonymous chemical names:
methyl pentanoate

External chemical identifiers:
CID:12206, ZINC:ZINC000002034321, FDASRS:ZW21JJJ9VN, SureChEMBL:SCHEMBL51016

---

Chemical structure information

SMILES:
CCCCC(=O)OC

InChI:
InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3

InChIKey:
HNBDRPTVWVGKBR-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OC

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: 0.228

---

Chemical structure download