3,4-dihydro-2H-pyran-2-carbaldehyde

• ChemBase ID: 261173
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: O1C=CCCC1C=O
• Canonical SMILES: C1CC=COC1C=O
• InChI: InChI=1S/C6H8O2/c7-5-6-3-1-2-4-8-6/h2,4-6H,1,3H2
• InChIKey: NPWYTMFWRRIFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-2-carbaldehyde
• IUPAC Traditional name: 3,4-dihydro-2H-pyran-2-carbaldehyde
• Synonyms: 3,4-dihydro-2H-pyran-2-carbaldehyde

Database IDs

• CAS Number: 100-73-2
• MDL Number: MFCD00059170
• PubChem SID: 164317083
• PubChem CID: 60994

CALCULATED PROPERTIES

• Acid pKa: 17.750006
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.518218
• LogD (pH = 7.4): 0.518218
• Log P: 0.518218
• Molar Refractivity: 30.1521 cm^3
• Polarizability: 11.587857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.21

Product Information

• Purity: 95%; 95+%