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

• ChemBase ID: 54708
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C(=C\N(C)C)/C(=O)C(C)(C)C
• Canonical SMILES: CN(/C=C/C(=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/b7-6+
• InChIKey: AOJPVISQKIUQMZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(dimethylamino)-4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: (1E)-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: 162059471
• PubChem CID: 12450576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2364758
• LogD (pH = 7.4): 2.2018306
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%