2-(4-methylphenyl)oxane-3-carboxylic acid

• ChemBase ID: 284059
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(C(c2ccc(cc2)C)OCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCOC1c1ccc(cc1)C
• InChI: InChI=1S/C13H16O3/c1-9-4-6-10(7-5-9)12-11(13(14)15)3-2-8-16-12/h4-7,11-12H,2-3,8H2,1H3,(H,14,15)
• InChIKey: SMIUTUKGLHUEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)oxane-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenyl)oxane-3-carboxylic acid
• Synonyms: 2-(4-methylphenyl)oxane-3-carboxylic acid

Database IDs

• MDL Number: MFCD20318662
• PubChem SID: 180669590
• PubChem CID: 54595852

CALCULATED PROPERTIES

• Acid pKa: 4.5054555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6160587
• LogD (pH = 7.4): -0.15333526
• Log P: 2.6512291
• Molar Refractivity: 60.5644 cm^3
• Polarizability: 23.613974 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%