Summary

IMPPAT Phytochemical identifier: IMPHY016843

Phytochemical name: sec-Butyl butyrate

Synonymous chemical names:
sec-butyl butyrate

External chemical identifiers:
CID:13174, ChEBI:87318, FDASRS:F3V310161P, SureChEMBL:SCHEMBL1585214

---

Chemical structure information

SMILES:
CCCC(=O)OC(CC)C

InChI:
InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3

InChIKey:
QJHDFBAAFGELLO-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCCC))C

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 diesters, Wax monoesters

NP-Likeness score: 0.171

---

Chemical structure download