3-methyloxetane-3-carbaldehyde

• ChemBase ID: 804053
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: O1CC(C1)(C=O)C
• Canonical SMILES: O=CC1(C)COC1
• InChI: InChI=1S/C5H8O2/c1-5(2-6)3-7-4-5/h2H,3-4H2,1H3
• InChIKey: DUQGFIKXKISULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxetane-3-carbaldehyde
• IUPAC Traditional name: 3-methyloxetane-3-carbaldehyde
• Synonyms: 3-METHYL-OXETANE-3-CARBALDEHYDE

Database IDs

• CAS Number: 99419-31-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.01773572
• LogD (pH = 7.4): 0.01773572
• Log P: 0.01773572
• Molar Refractivity: 25.46 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%