3-(3,5-dimethylphenyl)propanoic acid

• ChemBase ID: 143974
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: Cc1cc(cc(c1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14O2/c1-8-5-9(2)7-10(6-8)3-4-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: CCPNDKXTGJGIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethylphenyl)propanoic acid
• Synonyms: 3-(3,5-Dimethylphenyl)propanoic acid; 3-(3,5-dimethylphenyl)propanoic acid

Database IDs

• CAS Number: 42287-87-6
• MDL Number: MFCD09055207
• PubChem SID: 162238191
• PubChem CID: 17908628

CALCULATED PROPERTIES

• Acid pKa: 4.948935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4241974
• LogD (pH = 7.4): 0.6646282
• Log P: 3.0824056
• Molar Refractivity: 52.049 cm^3
• Polarizability: 19.887703 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H14O2

DETAILS

Sigma Aldrich - CBR00487

Other Notes
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