Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017492

Phytochemical name: 4-Hexenyl butyrate

Synonymous chemical names:
4-hexenyl butanoate

External chemical identifiers:
CID:CID_529514, SureChEMBL:SCHEMBL4392070

---

Chemical structure information

SMILES:
CCCC(=O)OCCCC=CC

InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5H,4,6-9H2,1-2H3

InChIKey:
IKWWFLZYECOJNB-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCCC=CC

Functional groups:
COC(C)=O, CC=CC

---

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: 1.235

---

Chemical structure download