1-(dimethylamino)-4,4-dimethylpent-1-en-3-one

• ChemBase ID: 112939
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C(=CN(C)C)C(=O)C(C)(C)C
• Canonical SMILES: CN(C=CC(=O)C(C)(C)C)C
• InChI: InChI=1S/C9H17NO/c1-9(2,3)8(11)6-7-10(4)5/h6-7H,1-5H3
• InChIKey: AOJPVISQKIUQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: 1-(dimethylamino)-4,4-dimethylpent-1-en-3-one
• Synonyms: 1-(dimethylamino)-4,4-dimethylpent-1-en-3-one

Database IDs

• CAS Number: 6135-14-4
• MDL Number: MFCD11847681
• PubChem SID: 162097827
• PubChem CID: 53396325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2501428
• LogD (pH = 7.4): 2.2501442
• Log P: 2.2501442
• Molar Refractivity: 48.2494 cm^3
• Polarizability: 18.274961 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%; 97%