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

• ChemBase ID: 18981
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(c2c(C)cccc2)(C(=O)O)CCOCC1
• Canonical SMILES: OC(=O)C1(CCOCC1)c1ccccc1C
• InChI: InChI=1S/C13H16O3/c1-10-4-2-3-5-11(10)13(12(14)15)6-8-16-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: GJTUCHXNPLAZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylphenyl)oxane-4-carboxylic acid
• Synonyms: 4-(2-methylphenyl)oxane-4-carboxylic acid; 4-o-Tolyl-tetrahydro-pyran-4-carboxylic acid

Database IDs

• CAS Number: 3648-77-9
• MDL Number: MFCD08445814
• PubChem SID: 160982288
• PubChem CID: 18524018

CALCULATED PROPERTIES

• Acid pKa: 4.4576974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3222966
• LogD (pH = 7.4): -0.4419684
• Log P: 2.4008996
• Molar Refractivity: 61.0316 cm^3
• Polarizability: 23.616327 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.485

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%