4-phenylbutyric Acid
4_phenylbutyric_acid synonyms
4-Phenylbutyric acid; Benzenebutanoic acid; PBA; Butyric acid, 4-phenyl-; 4-phenylbutanoic 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): 4775CAS 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, https://www.nature.com/articles/sdata201773)