2-Methylhexanoic acid

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Systematic / IUPAC Name: 2-Methylhexanoic acid

ID: Reference13937

Other Names: 2-Methylcaproic acid;
AA-4589

Formula: C7H14O2

Class: Endogenous Metabolites

Spectral Data

2-Methylhexanoic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 130
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/29/2026 9:16:00 AM
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Identificators

InChI InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChI Key CVKMFSAVYPAZTQ-UHFFFAOYSA-N
Canonical SMILES CCCCC(C)C(=O)O
CAS
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Other Names 2-Methylcaproic acid;
AA-4589

In Other Databases

ChEMBL CHEMBL1789229
PubChem 20653; 20653
LipidsMAPs LMFA01020080
HMDb HMDB0031594
ChemSpider 19450