Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006227

Phytochemical name: 6-Methylheptan-2-one

Synonymous chemical names:
6-methylheptan-2-one, 6-methyl-2-heptanone

External chemical identifiers:
CID:CID_13572, ZINC:ZINC000001671497, FDASRS:N203Q7UI56, SureChEMBL:SCHEMBL130602, MolPort-003-913-787

---

Chemical structure information

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

InChI:
InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3

InChIKey:
DPLGXGDPPMLJHN-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=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: 0.995

---

Chemical structure download