4-(4-methoxyphenyl)oxane-4-carboxylic acid

• ChemBase ID: 30413
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(C(=O)O)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-11-4-2-10(3-5-11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: HUAOQQIUUYXNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methoxyphenyl)oxane-4-carboxylic acid
• Synonyms: 4-(4-methoxyphenyl)oxane-4-carboxylic acid; 4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxylic acid; 4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• CAS Number: 3648-58-6
• MDL Number: MFCD04061780
• PubChem SID: 160993720
• PubChem CID: 969802

CALCULATED PROPERTIES

• Acid pKa: 4.073203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29046714
• LogD (pH = 7.4): -1.3857831
• Log P: 1.7298071
• Molar Refractivity: 62.4536 cm^3
• Polarizability: 24.389717 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Partition Coefficient: 1.45
• Hydrophobicity(logP): 0.955

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds