4-Methyloctanoic acid

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Systematic / IUPAC Name: 4-Methyloctanoic acid

ID: Reference13938

Other Names: 4-Methylcaprylic acid;
AA-4590

Formula: C9H18O2

Class: Endogenous Metabolites

Spectral Data

4-Methyloctanoic 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 77
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 5/29/2026 9:20:35 AM
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Identificators

InChI InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI Key LEGGANXCVQPIAI-UHFFFAOYSA-N
Canonical SMILES CCCCC(C)CCC(=O)O
CAS
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Other Names 4-Methylcaprylic acid;
AA-4590

In Other Databases

PubChem 62089; 62089
HMDb HMDB0031557
LipidsMAPs LMFA01020244
ChemSpider 55926