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| CAS No.: | 2893-05-2 |
|---|---|
| Name: | 3-METHYL-1-PHENYL-2-BUTANONE |
| Article Data: | 63 |
| Molecular Structure: | |
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| Formula: | C11H14O |
| Molecular Weight: | 162.232 |
| Synonyms: | 1-Phenyl-3-methyl-2-butanone;3-Methyl-1-phenyl-2-butanone;Benzyl isopropyl ketone;Isopropylbenzyl ketone;NSC 406926; |
| EINECS: | 220-765-6 |
| Density: | 0.958g/cm3 |
| Boiling Point: | 237°Cat760mmHg |
| Flash Point: | 93.2°C |
| Solubility: | Not miscible in water. |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 2.45420 |
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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: 19.69×10-24cm3; (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