Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-phenylbutyric Acid

Graphical representations:


View large 3D structure

Molecular Formula: C10H12O2

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/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

PubChem Compound (CID): 4775
CAS Registry number: 1821-12-1
Sigma-Aldrich: P21005_ALDRICH
EPA DSSTox: 57484
Shanghai Institute of Organic Chemistry: 2ay7
KEGG Compound ID: P21005_ALDRICH
NIST Chemistry WebBook: 2077282917
NIST: 2077282917
MMCD: cq_10678
MDL: MFCD00004403
PDB Compound ID: CLT

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,