BMRB

Biological Magnetic Resonance Data Bank


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

4-phenylbutyric Acid

Graphical representations:

4-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:

canonical and isomeric SMILES: C1=CC=C(C=C1)CCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-phenylbutanoic acid

PUBCHEM iupac TRADITIONAL NAME
4-phenylbutyric acid

PubChem Substance (SID):   111677838   57288416   10381742
PubChem Compound (CID):   4775
KEGG: Compound ID   P21005_ALDRICH
CAS Registry IDs:   1821-12-1
PDB Chemical Component   CLT
Miscellaneous Databases and IDs:   Sigma-Aldrich P21005_ALDRICH   EPA DSSTox 57484   Shanghai Institute of Organic Chemistry 2ay7   NIST Chemistry WebBook 2077282917   NIST 2077282917   MMCD cq_10678   MDL MFCD00004403

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.