oxane-3-carboxylic acid

• ChemBase ID: 63590
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C1COCCC1)O
• Canonical SMILES: OC(=O)C1CCCOC1
• InChI: InChI=1S/C6H10O3/c7-6(8)5-2-1-3-9-4-5/h5H,1-4H2,(H,7,8)
• InChIKey: YEWPVCUHKJABMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-carboxylic acid
• IUPAC Traditional name: oxane-3-carboxylic acid
• Synonyms: Tetrahydropyran-3-carboxylic acid; Tetrahydro-2H-pyran-3-carboxylic acid; oxane-3-carboxylic acid

Database IDs

• CAS Number: 873397-34-3
• MDL Number: MFCD00462943; MFCD04114349
• PubChem SID: 162029329
• PubChem CID: 16767361

CALCULATED PROPERTIES

• Acid pKa: 4.3547688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8198976
• LogD (pH = 7.4): -2.568884
• Log P: 0.35356754
• Molar Refractivity: 31.2404 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

• Hydrophobicity(logP): 0.087

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%