Summary

IMPPAT Phytochemical identifier: IMPHY015522

Phytochemical name: Butyl isovalerate

Synonymous chemical names:
butyl 3-methylbutanoate, butyl isopentanoate, butyl isovalerate

External chemical identifiers:
CID:7981, ChEBI:89723, ZINC:ZINC000001693320, FDASRS:4UX6V9QM2J, SureChEMBL:SCHEMBL95383, MolPort-003-932-590

---

Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3

InChIKey:
AYWJSCLAAPJZEF-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CCC)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 monoesters

NP-Likeness score: 0.286

---

Chemical structure download