Product Name

  • Name

    3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI)

  • EINECS
  • CAS No. 32778-35-1
  • Article Data3
  • CAS DataBase
  • Density 0.887 g/cm3
  • Solubility
  • Melting Point
  • Formula C7H13NO
  • Boiling Point 172.309 °C at 760 mmHg
  • Molecular Weight 127.18422
  • Flash Point 49.327 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 32778-35-1 (3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI))
  • Hazard Symbols
  • Synonyms 3-((Dimethylamino)methyl)but-3-en-2-one;
  • PSA 20.31000
  • LogP 0.69320

3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI) Specification

The CAS registry number of 3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI) is 32778-35-1. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C7H13NO and molecular weight is 127.18422. What's more, its IUPAC name and systematic name are the same which is called 3-[(Dimethylamino)methyl]but-3-en-2-one.

Physical properties about 3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI): (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 9.018; (7)#H bond acceptors: 2; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 20.31 Å2; (11)Index of Refraction: 1.44; (12)Molar Refractivity: 37.798 cm3; (13)Molar Volume: 143.351 cm3; (14)Surface Tension: 26.94 dyne/cm; (15)Density: 0.887 g/cm3; (16)Flash Point: 49.327 °C; (17)Enthalpy of Vaporization: 40.868 kJ/mol; (18)Boiling Point: 172.309 °C at 760 mmHg; (19)Vapour Pressure: 1.339 mmHg at 25 °C.

Uses of 3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI): it is used to produce 3-Chloromethyl-but-3-en-2-one. The reaction occurs with reagent m-chlorobenzoyl chloride, solvent CHCl3 and other condition of heating for 2 hours. The yield is 72%.

3-Buten-2-one, 3-[(dimethylamino)methyl]- (6CI,9CI) is used to produce 3-Chloromethyl-but-3-en-2-one

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)C(=C)CN(C)C
(2) InChI: InChI=1/C7H13NO/c1-6(7(2)9)5-8(3)4/h1,5H2,2-4H3
(3) InChIKey: SIMWBLBMZJOMID-UHFFFAOYAZ

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