3-methoxy-2-methylpropanal

• ChemBase ID: 237182
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: O=CC(COC)C
• Canonical SMILES: CC(C=O)COC
• InChI: InChI=1S/C5H10O2/c1-5(3-6)4-7-2/h3,5H,4H2,1-2H3
• InChIKey: QXEASUMNBOJEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-methylpropanal
• IUPAC Traditional name: 3-methoxy-2-methylpropanal
• Synonyms: 3-methoxy-2-methylpropanal

Database IDs

• MDL Number: MFCD19654834
• PubChem SID: 164293092
• PubChem CID: 314284

CALCULATED PROPERTIES

• Acid pKa: 13.877498
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2239155
• LogD (pH = 7.4): 0.22391537
• Log P: 0.2239155
• Molar Refractivity: 27.4456 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%