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4-Methylvaleric acid
SpectraBase Compound ID 4ZJkwL291Nk
InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N
Mol Weight 116.16 g/mol
Molecular Formula C6H12O2
Exact Mass 116.08373 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID MO2X2hqPvx
Name Pentanoic acid<4-methyl->
CAS Registry Number 646-07-1
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 116.083729624 u
Formula C6H12O2
GC Column J&W DB-5 (30 m x 0.25 mm ID x 0.25 μm film thickness)
GC Oven Program 60 °C to 246 °C at 3 °C/min.
InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N
Molecular Weight 116.160 g/mol
Nominal Mass 116 u
Number of Peaks 31
SMILES OC(CCC(C)C)=O
SPLASH splash10-0ab9-9000000000-c50747c2b33afc092052
Source ex BEDOUKIAN ex JJ BROPHY
Source of Spectrum Adams' Essential Oil Components (GC-MS), Version 4
Wiley ID RA002002