2-(oxolan-3-yl)acetaldehyde

• ChemBase ID: 245120
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1CC(CC=O)CC1
• Canonical SMILES: O=CCC1COCC1
• InChI: InChI=1S/C6H10O2/c7-3-1-6-2-4-8-5-6/h3,6H,1-2,4-5H2
• InChIKey: LWVRZPPVMAXVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(oxolan-3-yl)acetaldehyde
• Synonyms: 2-(oxolan-3-yl)acetaldehyde

Database IDs

• MDL Number: MFCD18366525
• PubChem SID: 164301030
• PubChem CID: 54111073

CALCULATED PROPERTIES

• Acid pKa: 14.063884
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13896963
• LogD (pH = 7.4): -0.13896972
• Log P: -0.13896963
• Molar Refractivity: 30.3661 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.402

Product Information

• Purity: 95%