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Phenylacetic acid
SpectraBase Compound ID AzeJRBFs4DA
InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey WLJVXDMOQOGPHL-UHFFFAOYSA-N
Mol Weight 136.15 g/mol
Molecular Formula C8H8O2
Exact Mass 136.052429 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID AnrwlWZCrxq
Name Phenylacetic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 103-82-2 114-70-5 13005-36-2 52009-49-1 7188-16-1
ChEBI ID 30745
Comments 100 mM phenylacetic acid - vendor: Aldrich p1,622-1; 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 C8H8O2
IUPAC Name 2-phenylethanoic acid; 2-phenylacetic acid
InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey WLJVXDMOQOGPHL-UHFFFAOYSA-N
KEGG Compound ID C07086
KEGG Pathways PATH: map00360 Phenylalanine metabolism PATH: map00643 Styrene degradation
PubChem Compound ID 999
SMILES C1=CC=C(C=C1)CC(=O)O
Source File Reference bmse000220