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5432-53-1

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Basic Information
CAS No.: 5432-53-1
Name: 4-(4-DIMETHYLAMINO-PHENYL)-BUT-3-EN-2-ONE
Article Data: 12
Molecular Structure:
Molecular Structure of 5432-53-1 (4-(4-DIMETHYLAMINO-PHENYL)-BUT-3-EN-2-ONE)
Formula: C12H15NO
Molecular Weight: 189.257
Synonyms: 3-Buten-2-one, 4-[4-(Dimethylamino)phenyl]-;
Density: 1.039 g/cm3
Melting Point: 234-235 °C
Boiling Point: 340.6 °C at 760 mmHg
Flash Point: 132.6 °C
PSA: 20.31000
LogP: 2.35480
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Specification

The 4-[4-(Dimethylamino)phenyl]but-3-en-2-one, with the CAS registry number 5432-53-1, is also known as 3-Buten-2-one, 4-[4-(Dimethylamino)phenyl]-. This chemical's molecular formula is C12H15NO and molecular weight is 189.25.

Physical properties about this chemical are: (1)ACD/LogP: 2.68; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 51.72; (6)ACD/BCF (pH 7.4): 63.79; (7)ACD/KOC (pH 5.5): 552.03; (8)ACD/KOC (pH 7.4): 680.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 61.11 cm3; (15)Molar Volume: 182 cm3; (16)Surface Tension: 39.7 dyne/cm; (17)Density: 1.039 g/cm3; (18)Flash Point: 132.6 °C; (19)Enthalpy of Vaporization: 58.41 kJ/mol; (20)Boiling Point: 340.6 °C at 760 mmHg; (21)Vapour Pressure: 8.53E-05 mmHg at 25 °C .

Preparation of 4-[4-(Dimethylamino)phenyl]but-3-en-2-one: this chemical can be prepared by 4-Dimethylamino-benzaldehyde and Propan-2-one.

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This reaction needs reagent NaOH and solvent H2O. The reaction time is 1 hour. The yield is 87%.

Uses of 4-[4-(Dimethylamino)phenyl]but-3-en-2-one: it is used to produce other chemicals. For example, it is used to produce 4-(4-Dimethylamino-phenyl)-butan-2-one.

4-(4-Dimethylamino-phenyl)-butan-2-one can be obtained by 4-(4-dimethylamino-phenyl)-but-3-en-2-one.
 
The reaction occurs with solvents Cyclohexane, AlBr3 and other condition of heating for 135 hours. The yield is 98%.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C=Cc1ccc(N(C)C)cc1)C
(2) InChI: InChI=1/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3
(3) InChIKey: IAMOQOMGCKCSEJ-UHFFFAOYAC