Summary

IMPPAT Phytochemical identifier: IMPHY017468

Phytochemical name: Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester

Synonymous chemical names:
2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester, propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester

External chemical identifiers:
CID:551387, ChEBI:145718, SureChEMBL:SCHEMBL4671992

---

Chemical structure information

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

InChI:
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3

InChIKey:
WXFRFCWHHBELIH-UHFFFAOYSA-N

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

Functional groups:
CO, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.762

---

Chemical structure download