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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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2-Phenylbutanoic acid; (+/-)-2-Phenylbutyric acid; Benzeneacetic acid, .alpha.-ethyl-; Butyric acid, 2-phenyl-; 2-Phenylbutyric acid; alpha-Ethylphenylacetic acid
Molecular Formula: C10 H12 O2
Natural Isotopic Abundance Mass: 164.20108
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/t9-/m0/s1
canonical and isomeric SMILES: CCC(C1=CC=CC=C1)C(=O)O
PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-phenylbutanoic acid
PUBCHEM iupac TRADITIONAL NAME
2-phenylbutyric 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