Summary

IMPPAT Phytochemical identifier: IMPHY016955

Phytochemical name: 6-Methylheptanal

Synonymous chemical names:
6-methylheptanal

External chemical identifiers:
CID:104307, ZINC:ZINC000005757935, FDASRS:F9U11Z3D65, SureChEMBL:SCHEMBL1409410, MolPort-006-149-645

---

Chemical structure information

SMILES:
O=CCCCCC(C)C

InChI:
InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3

InChIKey:
LCEHKIHBHIJPCD-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCC)C

Functional groups:
CC=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: Fatty aldehydes

NP-Likeness score: 1.751

---

Chemical structure download