4-benzyloxane-4-carboxylic acid

• ChemBase ID: 71565
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1OCCC(C1)(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C13H16O3/c14-12(15)13(6-8-16-9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
• InChIKey: VCQFYQIKERUPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-benzyloxane-4-carboxylic acid
• Synonyms: 4-Benzyltetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• PubChem SID: 162103639
• PubChem CID: 56828197

CALCULATED PROPERTIES

• Acid pKa: 4.5132546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3039303
• LogD (pH = 7.4): -0.46618503
• Log P: 2.332047
• Molar Refractivity: 60.5914 cm^3
• Polarizability: 23.69455 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT