Summary

IMPPAT Phytochemical identifier: IMPHY015735

Phytochemical name: Hexyl isobutyrate

Synonymous chemical names:
hexyl isobutyrate, hexylisobutyrate

External chemical identifiers:
CID:16872, ChEMBL:CHEMBL3187477, ZINC:ZINC000001677781, FDASRS:5FC79GHU69, SureChEMBL:SCHEMBL534484, MolPort-003-912-451

---

Chemical structure information

SMILES:
CCCCCCOC(=O)C(C)C

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

InChIKey:
CYHBDKTZDLSRMY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=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: 0.472

---

Chemical structure download