4-hydroxyoxane-4-carboxylic acid

• ChemBase ID: 270468
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(=O)(C1(CCOCC1)O)O
• Canonical SMILES: OC(=O)C1(O)CCOCC1
• InChI: InChI=1S/C6H10O4/c7-5(8)6(9)1-3-10-4-2-6/h9H,1-4H2,(H,7,8)
• InChIKey: BCYNNNPXILUPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyoxane-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxyoxane-4-carboxylic acid
• Synonyms: 4-hydroxyoxane-4-carboxylic acid

Database IDs

• MDL Number: MFCD14602031
• PubChem SID: 164326378
• PubChem CID: 13860556

CALCULATED PROPERTIES

• Acid pKa: 3.6797807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6695998
• LogD (pH = 7.4): -4.1647673
• Log P: -0.85126054
• Molar Refractivity: 32.8612 cm^3
• Polarizability: 13.0364685 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -1.511

Product Information

• Purity: 95%