BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

2-phenylbutyric acid

Graphical representations:

2-phenylbutyric acid image

Molecular Formula: C10 H12 O2

Natural Isotopic Abundance Mass: 164.20108

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0837296294
  • C13N14: 174.1172780074
  • C12N15: 164.0837296294
  • C13N15: 174.1172780074

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)

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

PubChem Substance (SID):   111677760   10371398   24898271
PubChem Compound (CID):   7012
KEGG: Compound ID   P20955_ALDRICH
CAS Registry IDs:   90-27-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich P20955_ALDRICH   DTP/NCI 1860   NIST 329910842   MMCD cq_10540   MDL MFCD00002667

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.