oxane-2-carboxylic acid

• ChemBase ID: 24814
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C1OCCCC1)O
• Canonical SMILES: OC(=O)C1CCCCO1
• InChI: InChI=1S/C6H10O3/c7-6(8)5-3-1-2-4-9-5/h5H,1-4H2,(H,7,8)
• InChIKey: MQAYFGXOFCEZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51673-83-7
• MDL Number: MFCD07779239
• PubChem SID: 160988121
• PubChem CID: 10964532

CALCULATED PROPERTIES

• Acid pKa: 3.9793293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.864482
• LogD (pH = 7.4): -2.5059507
• Log P: 0.6648552
• Molar Refractivity: 30.9844 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): 0.481

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%