(1E)-1-(dimethylamino)-4-methylpent-1-en-3-one

• ChemBase ID: 50751
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C(=C\N(C)C)/C(=O)C(C)C
• Canonical SMILES: CN(/C=C/C(=O)C(C)C)C
• InChI: InChI=1S/C8H15NO/c1-7(2)8(10)5-6-9(3)4/h5-7H,1-4H3/b6-5+
• InChIKey: KLNDLIOPBBBDGL-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-(dimethylamino)-4-methylpent-1-en-3-one
• IUPAC Traditional name: (1E)-1-(dimethylamino)-4-methylpent-1-en-3-one
• Synonyms: 1-(Dimethylamino)-4-methyl-1-penten-3-one

Database IDs

• CAS Number: 5782-56-9
• MDL Number: MFCD09859309
• PubChem SID: 162055514
• PubChem CID: 12637215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66965103
• LogD (pH = 7.4): 1.6445383
• Log P: 1.69413
• Molar Refractivity: 43.7484 cm^3
• Polarizability: 16.431282 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C @ 1mBar

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%