2-(oxan-4-yl)acetaldehyde

• ChemBase ID: 101493
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1CCC(CC=O)CC1
• Canonical SMILES: O=CCC1CCOCC1
• InChI: InChI=1S/C7H12O2/c8-4-1-7-2-5-9-6-3-7/h4,7H,1-3,5-6H2
• InChIKey: AUCJQPPZTFKDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)acetaldehyde
• IUPAC Traditional name: 2-(oxan-4-yl)acetaldehyde
• Synonyms: tetrahydropyran-4-ylacetaldehyde; 2-(Tetrahydro-2H-pyran-4-yl)acetaldehyde

Database IDs

• CAS Number: 65626-23-5
• MDL Number: MFCD03425265
• PubChem SID: 162087579
• PubChem CID: 17750943

CALCULATED PROPERTIES

• Acid pKa: 17.542961
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22764531
• LogD (pH = 7.4): 0.22764531
• Log P: 0.22764531
• Molar Refractivity: 35.0441 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%; 98%