Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018206

Phytochemical name: (E)-Oct-2-enyl butyrate

Synonymous chemical names:
(E)-Oct-2-enyl butyrate

External chemical identifiers:
CID:CID_5362591, ZINC:ZINC000002547589, FDASRS:KQY9P705GY, SureChEMBL:SCHEMBL808488

---

Chemical structure information

SMILES:
CCCCC/C=C/COC(=O)CCC

InChI:
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+

InChIKey:
GPINUUWEKPNDBB-CMDGGOBGSA-N

DeepSMILES:
CCCCC/C=C/COC=O)CCC

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

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohol esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax diesters, Wax monoesters

NP-Likeness score: 1.206

---

Chemical structure download