Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008168

Phytochemical name: 2-Ethylhexanoic acid

Synonymous chemical names:
2-ethylhexanoic acid, 2-ethyl hexanoic acid, 2-Ethylhexanoic Acid

External chemical identifiers:
CID:CID_8697, ChEMBL:CHEMBL1162485, ChEBI:CHEBI:89058, FDASRS:01MU2J7VVZ, SureChEMBL:SCHEMBL25800, MolPort-001-794-385

---

Chemical structure information

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

InChI:
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChIKey:
OBETXYAYXDNJHR-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)O))CC

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP009204

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Branched fatty acids

NP-Likeness score: 0.56

---

Chemical structure download