2-phenylbutanoic acid

• ChemBase ID: 80887
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: OC(=O)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbutanoic acid
• IUPAC Traditional name: α-phenylbutyric acid; α-ethylbenzeneacetic acid
• Synonyms: 2-Ethyl-2-phenylacetic Acid; α-Ethylbenzeneacetic Acid; (RS)-2-Phenylbutanoic Acid; (+/-)-2-Phenylbutanoic Acid; α-Ethyl-α-toluic Acid; 2-Phenylbutyric Acid; (±)-2-Phenylbutyric acid; 2-Phenylbutyric acid; α-Ethylphenylacetic acid; (±)-2-Phenylbutyric acid; 2-Phenylbutanoic acid; α-PHENYL-n-BUTYRIC ACID; (+/-)-alpha-Ethylphenylacetic acid; α-乙基苯乙酸; (±)-2-苯基丁酸; 2-苯基丁酸; (±)-2-苯基丁酸; (+/-)-2-苯基丁酸

Database IDs

• CAS Number: 90-27-7
• EC Number: 201-982-5
• MDL Number: MFCD00002667
• Beilstein Number: 509876
• PubChem SID: 24898271; 24887278; 162068006
• PubChem CID: 7012

CALCULATED PROPERTIES

• Acid pKa: 4.661357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7019858
• LogD (pH = 7.4): -0.07572739
• Log P: 2.5985491
• Molar Refractivity: 46.5411 cm^3
• Polarizability: 18.198986 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-white Solid
• Melting Point: 38-40°C; 39-42 °C(lit.); 39-43 °C; 40-44°C; 42-44°C; 48 - 50°C
• Boiling Point: 270-272 °C(lit.); 270-272°C; 270-272°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.5150
• Hydrophobicity(logP): 2.252

Safety Information

• Storage Condition: Refrigerator
• RTECS: ET5957500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 22-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH(C6H5)COOH

DETAILS

MP Biomedicals - 05216689

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P20955

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - P319600

A metabolite of Butamirate.

REFERENCES

• Bohner, H., et al.: Int. J. Clin. Pharmacol. Ther., 35(3)
• 117 (3)