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Isobutyric acid
SpectraBase Compound ID LMcJonduA4
InChI InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N
Mol Weight 88.11 g/mol
Molecular Formula C4H8O2
Exact Mass 88.052429 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 5nXSbVx44AP
Name Isobutyric acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 19455-20-0; 533-90-4; 79-31-2
ChEBI ID 16135
Comments 100 mM Isobutyric acid - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C4 H8 O2
IUPAC Name 2-methylpropanoic acid; isobutyric acid
InChI InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey KQNPFQTWMSNSAP-UHFFFAOYSA-N
KEGG Compound ID C02632
KEGG Pathways PATH: ko00621 Biphenyl degradation
PubChem Compound ID 6590
SMILES CC(C)C(=O)O
Source File Reference bmse000439