Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003267

Phytochemical name: 5-Methylheptan-3-one

Synonymous chemical names:
5-methyl-3-heptanone, 5-methyl-3 -heptanone

External chemical identifiers:
CID:CID_7822, FDASRS:9RQ13D247K, SureChEMBL:SCHEMBL104058, MolPort-003-938-553

---

Chemical structure information

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

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

InChIKey:
PSBKJPTZCVYXSD-UHFFFAOYSA-N

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

Functional groups:
CC(C)=O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP007038

---

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: 1.053

---

Chemical structure download