Summary

IMPPAT Phytochemical identifier: IMPHY012830

Phytochemical name: Isobutyl angelate

Synonymous chemical names:
iso-butyl angelate,, isobutyl angelate

External chemical identifiers:
CID:5367807, ChEBI:171755, ZINC:ZINC000005132507, FDASRS:7OR98SJS39, SureChEMBL:SCHEMBL873046, MolPort-003-959-969

---

Chemical structure information

SMILES:
C/C=C(C(=O)OCC(C)C)/C

InChI:
InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-

InChIKey:
XDEGQMQKHFPBEW-YVMONPNESA-N

DeepSMILES:
C/C=CC=O)OCCC)C)))))/C

Functional groups:
C/C=C(/C)C(=O)OC

---

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: 1.423

---

Chemical structure download