4-(benzyloxy)oxane-4-carboxylic acid

• ChemBase ID: 241301
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C1(C(=O)O)(OCc2ccccc2)CCOCC1
• Canonical SMILES: OC(=O)C1(OCc2ccccc2)CCOCC1
• InChI: InChI=1S/C13H16O4/c14-12(15)13(6-8-16-9-7-13)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
• InChIKey: OVBNUUMAZBAULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(benzyloxy)oxane-4-carboxylic acid
• Synonyms: 4-(benzyloxy)oxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD13447182
• PubChem SID: 164297211
• PubChem CID: 71685607

CALCULATED PROPERTIES

• Acid pKa: 3.90465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0848745
• LogD (pH = 7.4): -1.6948435
• Log P: 1.5163391
• Molar Refractivity: 62.225 cm^3
• Polarizability: 24.40471 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.952

Product Information

• Purity: 95%