Summary

IMPPAT Phytochemical identifier: IMPHY016735

Phytochemical name: Methyl 2-ethylheptanoate

Synonymous chemical names:
methyl 2-ethylheptanoate

External chemical identifiers:
CID:522757, SureChEMBL:SCHEMBL4361741

---

Chemical structure information

SMILES:
CCCCCC(C(=O)OC)CC

InChI:
InChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3

InChIKey:
OSHQMJZDFYTFRT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)OC)))CC

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: 0.373

---

Chemical structure download