1-amino-3,3-dimethylbutan-2-one

• ChemBase ID: 308478
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C(=O)(C(C)(C)C)CN
• Canonical SMILES: NCC(=O)C(C)(C)C
• InChI: InChI=1S/C6H13NO/c1-6(2,3)5(8)4-7/h4,7H2,1-3H3
• InChIKey: CRTRUQUJSMFWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-amino-3,3-dimethylbutan-2-one
• Synonyms: 1-amino-3,3-dimethyl-2-butanone

Database IDs

• CAS Number: 82962-91-2
• MDL Number: MFCD02712104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2612995
• LogD (pH = 7.4): 0.42473763
• Log P: 0.9816864
• Molar Refractivity: 33.2569 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2