oxane-3-carbaldehyde

• ChemBase ID: 271921
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1CC(C=O)CCC1
• Canonical SMILES: O=CC1CCCOC1
• InChI: InChI=1S/C6H10O2/c7-4-6-2-1-3-8-5-6/h4,6H,1-3,5H2
• InChIKey: KYHPVAHPKYNKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3-carbaldehyde
• IUPAC Traditional name: oxane-3-carbaldehyde
• Synonyms: oxane-3-carbaldehyde; TETRAHYDRO-PYRAN-3-CARBALDEHYDE

Database IDs

• CAS Number: 77342-93-9
• MDL Number: MFCD03789633
• PubChem SID: 164327831
• PubChem CID: 10129928

CALCULATED PROPERTIES

• Acid pKa: 16.240587
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19495128
• LogD (pH = 7.4): 0.19495128
• Log P: 0.19495128
• Molar Refractivity: 30.315 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.063

Product Information

• Purity: 95%; 98%