Summary

IMPPAT Phytochemical identifier: IMPHY017417

Phytochemical name: Butyl crotonate

Synonymous chemical names:
butyl (e)-2-butenoate

External chemical identifiers:
CID:5366039, ChEMBL:CHEMBL3273386, ZINC:ZINC000002029307, FDASRS:K9A7JVP79T, SureChEMBL:SCHEMBL109750

---

Chemical structure information

SMILES:
CCCCOC(=O)/C=C/C

InChI:
InChI=1S/C8H14O2/c1-3-5-7-10-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+

InChIKey:
GWCTUKHUBWMAMI-GQCTYLIASA-N

DeepSMILES:
CCCCOC=O)/C=C/C

Functional groups:
C/C=C/C(=O)OC

---

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: 0.715

---

Chemical structure download