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

2-phenylbutyric Acid bmse000617 - Data

2-phenylbutyric Acid synonyms

2-Phenylbutanoic acid; (+/-)-2-Phenylbutyric acid; Benzeneacetic acid, .alpha.-ethyl-; Butyric acid, 2-phenyl-; 2-Phenylbutyric acid; alpha-Ethylphenylacetic acid

Wikipedia:

Graphical representations:

2-phenylbutyric acid image

View large 3D structure

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)/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

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.

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