5,6-dihydro-2H-pyran-3-carboxylic acid

• ChemBase ID: 65017
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1COCC(=C1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCOC1
• InChI: InChI=1S/C6H8O3/c7-6(8)5-2-1-3-9-4-5/h2H,1,3-4H2,(H,7,8)
• InChIKey: KZYJYFKCCFWQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydro-2H-pyran-3-carboxylic acid
• IUPAC Traditional name: 5,6-dihydro-2H-pyran-3-carboxylic acid
• Synonyms: 5,6-Dihydro-2H-pyran-3-carboxylic acid

Database IDs

• CAS Number: 100313-48-2
• MDL Number: MFCD11007815
• PubChem SID: 162030756
• PubChem CID: 14739016

CALCULATED PROPERTIES

• Acid pKa: 4.3310733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9915623
• LogD (pH = 7.4): -2.7361984
• Log P: 0.20395525
• Molar Refractivity: 32.1163 cm^3
• Polarizability: 12.086092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%