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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Acetic acid, phenyl-; Phenylacetic acid; Phenyllacetic acid; alpha-Toluic acid; 2-Phenylacetic acid; Benzenacetic acid; Kyselina fenyloctova [Czech]; Phenylacetate; Phenylethanoic acid; Benzylformic acid; Benzylcarboxylic acid
Molecular Formula: C8 H8 O2
Natural Isotopic Abundance Mass: 136.1479200000
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
isomeric and canonical SMILES: C1=CC=C(C=C1)CC(=O)O
IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
2-phenylacetic acid
IUPAC systematic
2-phenylethanoic acid
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773