Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006142

Phytochemical name: Mesityl oxide

Synonymous chemical names:
4-methylpent-3-en-2-one, 4-methyl-3-penten-2-one, mesityl oxide

External chemical identifiers:
CID:CID_8858, ChEMBL:CHEMBL3185916, ChEBI:CHEBI:89993, ZINC:ZINC000100019800, FDASRS:77LAC84669, SureChEMBL:SCHEMBL36528, MolPort-000-872-030

---

Chemical structure information

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

InChI:
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

InChIKey:
SHOJXDKTYKFBRD-UHFFFAOYSA-N

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

Functional groups:
CC(=O)C=C(C)C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 1.339

---

Chemical structure download