Summary

IMPPAT Phytochemical identifier: IMPHY005127

Phytochemical name: Hexyl butyrate

Synonymous chemical names:
hexyl butanoate, hexyl butyrate, hexylbutyrate, n-hexyl butyrate

External chemical identifiers:
CID:17525, ChEMBL:CHEMBL3182794, ChEBI:87559, ZINC:ZINC000002035981, FDASRS:74HY6P24G7, SureChEMBL:SCHEMBL128437, MolPort-003-960-013

---

Chemical structure information

SMILES:
CCCCCCOC(=O)CCC

InChI:
InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

InChIKey:
XAPCMTMQBXLDBB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)CCC

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: 0.358

---

Chemical structure download