Summary

IMPPAT Phytochemical identifier: IMPHY015826

Phytochemical name: Methyl 3-hydroxyhexanoate

Synonymous chemical names:
methyl 3-hydroxyhexanoate

External chemical identifiers:
CID:519845, ChEBI:173244, FDASRS:8H646ZUC4E, SureChEMBL:SCHEMBL1171425, MolPort-003-960-133

---

Chemical structure information

SMILES:
CCCC(CC(=O)OC)O

InChI:
InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3

InChIKey:
ACCRBMDJCPPJDX-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)OC))))O

Functional groups:
CO, COC(C)=O

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.23

---

Chemical structure download