Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002475

Phytochemical name: Hexanoic acid

Synonymous chemical names:
hexanoic acid b, n-caproic acid, capronic acid, caproic (hexanoic) acid, n-hexanoic acid, caproic acid (c6), caproic acid(oil), hexanoic acid, caproic acid, caproic acids, hexanoic acid, caproic-acid, capronic-acid

External chemical identifiers:
CID:CID_8892, ChEMBL:CHEMBL14184, ChEBI:CHEBI:30776, ZINC:ZINC000001529230, FDASRS:1F8SN134MX, SureChEMBL:SCHEMBL3867, MolPort-001-769-761

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Chemical structure information

SMILES:
CCCCCC(=O)O

InChI:
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

InChIKey:
FUZZWVXGSFPDMH-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS024901, MSBNK-Keio_Univ-KO000426, MSBNK-Keio_Univ-KO000427, MSBNK-Keio_Univ-KO000428, MSBNK-Keio_Univ-KO000429

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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, Unsaturated fatty acids

NP-Likeness score: 0.734

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Chemical structure download