3,4-dihydro-2H-pyran-5-carboxylic acid

• ChemBase ID: 268407
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(=COCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1=COCCC1
• InChI: InChI=1S/C6H8O3/c7-6(8)5-2-1-3-9-4-5/h4H,1-3H2,(H,7,8)
• InChIKey: MIBCYYGVLHFYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-5-carboxylic acid
• IUPAC Traditional name: 5,6-dihydro-4H-pyran-3-carboxylic acid
• Synonyms: 3,4-dihydro-2H-pyran-5-carboxylic acid

Database IDs

• MDL Number: MFCD06203171
• PubChem SID: 164324317
• PubChem CID: 13705403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43371713
• LogD (pH = 7.4): -2.2114372
• Log P: 0.4219485
• Molar Refractivity: 31.2468 cm^3
• Polarizability: 12.086092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.7086234

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%