3-phenylbutanoic acid

• ChemBase ID: 10750
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cccc(c1)C(CC(=O)O)C
• Canonical SMILES: CC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbutanoic acid
• IUPAC Traditional name: β-phenylbutyric acid
• Synonyms: (±)-β-Methylhydrocinnamic acid; (±)-3-Phenylbutyric acid; 3-Phenylbutyric acid; (±)-3-Phenylbutyric acid; 3-Phenylbutyric acid; 3-phenylbutanoic acid; (±)-β-甲基氢化肉桂酸; (±)-3-苯基丁酸; 3-苯基丁酸; (±)-3-苯基丁酸

Database IDs

• CAS Number: 4593-90-2
• EC Number: 224-987-4
• MDL Number: MFCD00002725
• Beilstein Number: 2044322
• PubChem SID: 24887279; 24847305; 160974057
• PubChem CID: 20724

CALCULATED PROPERTIES

• Acid pKa: 4.7924767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5579449
• LogD (pH = 7.4): -0.21691492
• Log P: 2.3425817
• Molar Refractivity: 46.5152 cm^3
• Polarizability: 18.200377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C; 35-38 °C(lit.); 36-40°C; 37 - 39°C
• Boiling Point: 159-161°C/9mm; 159-161°C/9mm; 170-172 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.515 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 2.302

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%; null%
• Grade: purum
• Linear Formula: CH3CH(C6H5)CH2COOH

DETAILS

Sigma Aldrich - 116807

Packaging
5, 25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 116807.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.