Summary

IMPPAT Phytochemical identifier: IMPHY009990

Phytochemical name: Isopentyl isobutyrate

Synonymous chemical names:
(syn_iso-amyl iso-butyrate), 3-methylbutyl 2-methylpropanoate, iso-amyl-isobutyrate*, isoamyl isobutyrate, isopentyl isobutyrate

External chemical identifiers:
CID:519786, ChEBI:87537, ZINC:ZINC000002515951, FDASRS:RF0ZT103EG, SureChEMBL:SCHEMBL351059, MolPort-003-960-132

---

Chemical structure information

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

InChI:
InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

InChIKey:
VFTGLSWXJMRZNB-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)CC)C))))))C

Functional groups:
COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.39

---

Chemical structure download