3,4-dihydro-2H-pyran-6-carboxylic acid

• ChemBase ID: 283963
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(=CCCCO1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCCO1
• InChI: InChI=1S/C6H8O3/c7-6(8)5-3-1-2-4-9-5/h3H,1-2,4H2,(H,7,8)
• InChIKey: OXUPSEKWDOSMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08437234
• PubChem SID: 180669494
• PubChem CID: 12511667

CALCULATED PROPERTIES

• Acid pKa: 3.8538911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1885548
• LogD (pH = 7.4): -2.7633748
• Log P: 0.4847878
• Molar Refractivity: 32.5529 cm^3
• Polarizability: 12.086092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.659

Product Information

• Purity: 95%