2,2-dimethylbutanal

• ChemBase ID: 282979
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: O=CC(CC)(C)C
• Canonical SMILES: CCC(C=O)(C)C
• InChI: InChI=1S/C6H12O/c1-4-6(2,3)5-7/h5H,4H2,1-3H3
• InChIKey: QYPLKDUOPJZROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutanal
• IUPAC Traditional name: 2,2-dimethylbutanal
• Synonyms: 2,2-dimethylbutanal

Database IDs

• MDL Number: MFCD00055628
• PubChem SID: 180668510
• PubChem CID: 137426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8621432
• LogD (pH = 7.4): 1.8621432
• Log P: 1.8621432
• Molar Refractivity: 30.0217 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%