4-(dimethylamino)-3,3-dimethylbutan-2-one hydrochloride

• ChemBase ID: 279158
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C(C(=O)C)(CN(C)C)(C)C.Cl
• Canonical SMILES: CN(CC(C(=O)C)(C)C)C.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-7(10)8(2,3)6-9(4)5;/h6H2,1-5H3;1H
• InChIKey: VOTPURGAPJLDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,3-dimethylbutan-2-one hydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-3,3-dimethylbutan-2-one hydrochloride
• Synonyms: 4-(dimethylamino)-3,3-dimethylbutan-2-one hydrochloride

Database IDs

• MDL Number: MFCD20233609
• PubChem SID: 164335068
• PubChem CID: 54595168

CALCULATED PROPERTIES

• Acid pKa: 18.729757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8946725
• LogD (pH = 7.4): -0.3287031
• Log P: 1.3337916
• Molar Refractivity: 43.3987 cm^3
• Polarizability: 17.06628 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%