3-methyl-2-phenylbutanoic acid

• ChemBase ID: 110771
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)C(C(=O)O)c1ccccc1
• Canonical SMILES: CC(C(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
• InChIKey: HDLQGISFYDYWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenylbutanoic acid
• IUPAC Traditional name: 3-methyl-2-phenylbutanoic acid
• Synonyms: 3-Methyl-2-phenylbutyric acid; alpha-Isopropylphenylacetic acid; 3-methyl-2-phenylbutanoic acid; 2-ISOPROPYL-2-PHENYLACETIC ACID; 3-Methyl-2-phenylbutyric acid; α-异丙基苯基乙酸

Database IDs

• CAS Number: 3508-94-9; 25329-47-9
• MDL Number: MFCD00021708
• Beilstein Number: 2045915
• PubChem SID: 162096203
• PubChem CID: 19024

CALCULATED PROPERTIES

• Acid pKa: 4.722016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0413826
• LogD (pH = 7.4): 0.2638724
• Log P: 2.8855681
• Molar Refractivity: 51.0897 cm^3
• Polarizability: 20.041132 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-62°C; 61 - 63°C
• Hydrophobicity(logP): 2.651

Safety Information

• RTECS: ET5750060
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

MP Biomedicals - 05216256

MP Biomedicals Rare Chemical collection