oxane-4-carboxylic acid

• ChemBase ID: 32060
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1CC(CCO1)C(=O)O
• Canonical SMILES: OC(=O)C1CCOCC1
• InChI: InChI=1S/C6H10O3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H,7,8)
• InChIKey: AVPKHOTUOHDTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carboxylic acid
• IUPAC Traditional name: oxane-4-carboxylic acid
• Synonyms: Tetrahydropyran-4-carboxylic acid; tetrahydro-2H-pyran-4-carboxylic acid; 4-Carboxytetrahydro-2H-pyran; Tetrahydro-2H-pyran-4-carboxylic acid 98%; Tetrahydropyran-4-yl-carboxylic acid; 2H-Pyran-4-carboxylic acid, tetrahydro-

Database IDs

• CAS Number: 5337-03-1; 5337/3/1
• MDL Number: MFCD00031016
• PubChem SID: 160995367
• PubChem CID: 219302

CALCULATED PROPERTIES

• Acid pKa: 4.3845825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9481661
• LogD (pH = 7.4): -2.7021794
• Log P: 0.19766007
• Molar Refractivity: 31.3944 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 85-87; 87-89°C
• Hydrophobicity(logP): -0.562

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%