Summary

IMPPAT Phytochemical identifier: IMPHY015738

Phytochemical name: Hexyl valerate

Synonymous chemical names:
hexyl pentanoate, hexyl valerate

External chemical identifiers:
CID:70694, ZINC:ZINC000001584001, FDASRS:4223QQU9RL, SureChEMBL:SCHEMBL128125

---

Chemical structure information

SMILES:
CCCCCCOC(=O)CCCC

InChI:
InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3

InChIKey:
YERFHJZYNMRVLO-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCCC

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: 0.22

---

Chemical structure download