Summary

IMPPAT Phytochemical identifier: IMPHY015912

Phytochemical name: Propyl isobutyrate

Synonymous chemical names:
propyl 2-methylpropanoate

External chemical identifiers:
CID:12571, ChEBI:89857, ZINC:ZINC000001599379, FDASRS:Q0080Q3HHP, SureChEMBL:SCHEMBL101436

---

Chemical structure information

SMILES:
CCCOC(=O)C(C)C

InChI:
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3

InChIKey:
AZFUASHXSOTBNU-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)CC)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: 0.169

---

Chemical structure download