Summary

IMPPAT Phytochemical identifier: IMPHY015751

Phytochemical name: 3-Methylbutyl pentanoate

Synonymous chemical names:
isoamyl valerate

External chemical identifiers:
CID:74901, ZINC:ZINC000001566492, FDASRS:7HQJ459H95, SureChEMBL:SCHEMBL1305063

---

Chemical structure information

SMILES:
CCCCC(=O)OCCC(C)C

InChI:
InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3

InChIKey:
UBLAMKHIFZBBSS-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCCCC)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: 0.181

---

Chemical structure download