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3-Hydroxybutanoic acid
SpectraBase Compound ID K2jk7GSyBjJ
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-N
Mol Weight 104.1 g/mol
Molecular Formula C4H8O3
Exact Mass 104.047344 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID AnPZH5z95wI
Name 3-Hydroxybutyrate
Acquisition Mode SIMULTANEOUS
CAS Registry Number 300-85-6 625-71-8
Comments 100 mM Sodium 3-hydroxybutyrate - vendor: Alfa Aesar L10145; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C4H8O3
IUPAC Name 3-hydroxybutanoic acid
InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-N
PubChem Compound ID 441
SMILES CC(CC(=O)O)O
Source File Reference bmse000161