3-methyl-2-phenylpentanoic acid

• ChemBase ID: 139053
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCC(C)C(c1ccccc1)C(=O)O
• Canonical SMILES: CCC(C(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14)
• InChIKey: NQVALZRLGIRTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenylpentanoic acid
• IUPAC Traditional name: 3-methyl-2-phenylpentanoic acid
• Synonyms: 3-Methyl-2-phenylvaleric acid, mixture of erythro and threo; 3-methyl-2-phenylpentanoic acid; 3-甲基-2-苯戊酸，赤型和苏型混合物

Database IDs

• CAS Number: 7782-37-8
• MDL Number: MFCD00004254
• PubChem SID: 162233304; 24854899
• PubChem CID: 295961

CALCULATED PROPERTIES

• Acid pKa: 4.7769547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.532509
• LogD (pH = 7.4): 0.75684184
• Log P: 3.3301368
• Molar Refractivity: 55.6907 cm^3
• Polarizability: 21.884062 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C; 50-52 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 3.18

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C2H5CH(CH3)CH(C6H5)CO2H