Summary

IMPPAT Phytochemical identifier: IMPHY017310

Phytochemical name: Methyl 6-methylheptanoate

Synonymous chemical names:
methyl 6-methylheptanoate

External chemical identifiers:
CID:520188, SureChEMBL:SCHEMBL995832

---

Chemical structure information

SMILES:
COC(=O)CCCCC(C)C

InChI:
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-9(10)11-3/h8H,4-7H2,1-3H3

InChIKey:
QIYDQYBDGDYJKD-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCCC)C

Functional groups:
COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.61

---

Chemical structure download