Summary

IMPPAT Phytochemical identifier: IMPHY015345

Phytochemical name: 3-Methylhexan-2-one

Synonymous chemical names:
3-methyl-2-hexanone

External chemical identifiers:
CID:102846, SureChEMBL:SCHEMBL64807, MolPort-003-910-807

---

Chemical structure information

SMILES:
CCCC(C(=O)C)C

InChI:
InChI=1S/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H3

InChIKey:
GYWYASONLSQZBB-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)C))C

Functional groups:
CC(C)=O

---

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: 0.665

---

Chemical structure download