(2E)-1-cyclopropyl-3-(dimethylamino)prop-2-en-1-one

• ChemBase ID: 42179
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C(=C\N(C)C)/C(=O)C1CC1
• Canonical SMILES: CN(/C=C/C(=O)C1CC1)C
• InChI: InChI=1S/C8H13NO/c1-9(2)6-5-8(10)7-3-4-7/h5-7H,3-4H2,1-2H3/b6-5+
• InChIKey: DSYKNHAWLDLWBM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-cyclopropyl-3-(dimethylamino)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-cyclopropyl-3-(dimethylamino)prop-2-en-1-one
• Synonyms: 1-Cyclopropyl-3-(dimethylamino)-2-propen-1-one; (2E)-1-cyclopropyl-3-(dimethylamino)-2-propen-1-one

Database IDs

• CAS Number: 21666-68-2
• MDL Number: MFCD11840950
• PubChem SID: 162046942
• PubChem CID: 10396915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2304027
• LogD (pH = 7.4): 1.230404
• Log P: 1.230404
• Molar Refractivity: 41.9462 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%