3-Methyl-1-phenyl-2-butanone supplier

Name
3-METHYL-1-PHENYL-2-BUTANONE
EINECS 220-765-6
CAS No. 2893-05-2
Article Data63
CAS DataBase
Density 0.958g/cm³
Solubility Not miscible in water.
Melting Point
Formula C₁₁H₁₄O
Boiling Point 237°Cat760mmHg
Molecular Weight 162.232
Flash Point 93.2°C
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Phenyl-3-methyl-2-butanone;3-Methyl-1-phenyl-2-butanone;Benzyl isopropyl ketone;Isopropylbenzyl ketone;NSC 406926;
PSA 17.07000
LogP 2.45420

3-Methyl-1-phenyl-2-butanone Specification

The 3-Methyl-1-phenyl-2-butanone, with the cas registry number 2893-05-2, has the systematic name and IUPAC name of 3-methyl-1-phenylbutan-2-one. And the molecular formula of the chemical is C₁₁H₁₄O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.32; (4)ACD/LogD (pH 7.4): 2.32; (5)ACD/BCF (pH 5.5): 34; (6)ACD/BCF (pH 7.4): 34; (7)ACD/KOC (pH 5.5): 434.38; (8)ACD/KOC (pH 7.4): 434.38; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 49.68 cm³; (15)Molar Volume: 169.2 cm³; (16)Polarizability: 19.69×10^-24cm^3; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.958 g/cm³; (19)Flash Point: 93.2 °C; (20)Enthalpy of Vaporization: 47.38 kJ/mol; (21)Boiling Point: 237 °C at 760 mmHg; (22)Vapour Pressure: 0.0459 mmHg at 25°C.

Preparation of 3-Methyl-1-phenyl-2-butanone: This chemical can be prepared by bromobenzene and 3-methyl-2-acetoxy-1-butene. The reaction will need reagent tributyltin methoxide, catelyst dichlorobis(tri-o-tolylphosphine)palladium and menstruum toluene. The reaction time is 5 hour with temperature of 100°C, and the yield is about 87%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Cc1ccccc1)C(C)C
(2)InChI: InChI=1/C11H14O/c1-9(2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
(3)InChIKey: ZATIMOAGKJEVGN-UHFFFAOYAK

Product Name

3-METHYL-1-PHENYL-2-BUTANONE

3-Methyl-1-phenyl-2-butanone Specification

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