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4-methylvaleric acid, methyl ester
SpectraBase Compound ID DM6oVdON5Zb
InChI InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKey KBCOVKHULBZKNY-UHFFFAOYSA-N
Mol Weight 130.19 g/mol
Molecular Formula C7H14O2
Exact Mass 130.09938 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IVJWkDdhKoM
Name Isohexanoate
CAS Registry Number 2412-80-8
Classification Fatty esters; Fatty acid methyl esters
Copyright Database Compilation Copyright © 2023-2024 John Wiley and Sons, Inc. Copyright © 2023-2024 John Wiley and Sons, Inc., Portions Copyright Wiley-VCH GmbH, Adams Library under license from Diablo Analytical. All Rights Reserved.
Exact Mass 130.099379689 u
Formula C7H14O2
InChI InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
InChIKey KBCOVKHULBZKNY-UHFFFAOYSA-N
Molecular Weight 130.187 g/mol
Number of Peaks 50
RI2 764
RI4 889
RI5 585
SMILES C(CCC(C)C)(=O)OC
SPLASH splash10-059f-9000000000-7d959fec113bc61b83e3
Sample Comments RI1: measured on Equity-1 (Alkanes) RI2: measured on Supelcowax-10 (FAMEs) RI3: measured on Supelcowax-10 (FAEEs) RI4: measured on SLB-5ms (Alkanes) RI5: measured on SLB-5ms (FAMEs)
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Synonyms Pentanoic acid, 4-methyl-, methyl ester Me. C6:0 iso
Wiley ID LM_LIPIDS2016_149