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Conditions | Yield |
---|---|
With (Bu4N)2S2O8 In 1,2-dichloro-ethane for 1.5h; Heating; | 94.8% |
With dihydrogen peroxide; tripropylammonium fluorochromate (VI) In acetone at 0 - 10℃; for 4h; | 92% |
With perchloric acid; dihydrogen peroxide; potassium bromide; ammonium molybdate tetrahydrate In water at 20℃; for 1h; | 90% |
With hexaammonium heptamolybdate tetrahydrate; dihydrogen peroxide In water; acetic acid at 20℃; for 12h; | 70% |
4-Hydroxy-4-methyl-2-pentanone
4-Hydroxy-heptan-2-on
A
4-methyl-pent-3-en-2-one
B
3-hepten-2-one
Conditions | Yield |
---|---|
With sulfuric acid In water at 100 - 120℃; for 8h; | A 92.56% B 94.48% |
Conditions | Yield |
---|---|
With hexaethylphosphoric triamide at 190℃; further reagent; | A 26.8% B 91.3% |
Conditions | Yield |
---|---|
With 4-Hydroxy-4-methyl-2-pentanone at 190℃; | A 26.8% B 91.3% |
4-bromo-4-methylpentan-2-one
4-methyl-pent-3-en-2-one
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In ethanol; water for 18h; Heating; | 88% |
With triethylamine In water for 0.166667h; | 84% |
Conditions | Yield |
---|---|
With tetrachlorosilane In chloroform for 5h; Heating; | 87% |
With acid | |
With SULFAMIDE at 170 - 175℃; |
methyl-2 (methyl-2 propene-1 yl)-2 dithiolanne-1,3
4-methyl-pent-3-en-2-one
Conditions | Yield |
---|---|
With hydrogen bromide; dihydrogen peroxide In acetonitrile at 25℃; for 0.166667h; | 87% |
Conditions | Yield |
---|---|
With (π-C5H5)2Zr{OC(CH3)2H}2; benzaldehyde In toluene for 8h; Heating; | 86% |
With pyridiniumchlorochromate on aluminumoxide at 20℃; for 14h; | 78% |
With tert.-butylhydroperoxide; cobalt(II) ethyl phosphonate In decane; acetonitrile at 80℃; for 10h; | 76% |
4-methyl-4-phenylsulfanyl-pentan-2-one
A
4-methyl-pent-3-en-2-one
B
S-Phenyl benzenethiosulfonate
C
S-phenyl benzenethiosulfinate
D
diphenyldisulfane
Conditions | Yield |
---|---|
With sodium periodate; phosphate buffer In tetrahydrofuran for 5h; Product distribution; | A 85% B 44% C n/a D 43% |
acetone
A
4-methyl-pent-3-en-2-one
B
phorone
C
4-Hydroxy-4-methyl-2-pentanone
Conditions | Yield |
---|---|
With titanium tetrachloride; NCNMe2 In benzene at 25℃; | A 82% B 2% C 8% |
With sodium hydroxide In benzene at 40℃; Mechanism; Kinetics; benzyltriethylammonium chloride presence; | |
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; reaction order, effect of concentration on the initial rate; | |
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; Mechanism; effect concentrations, initial rate; | |
With MgO/ZrO2 mixed oxides at 249.84℃; |
The Mesityl oxide, with the CAS registry number 141-79-7 and EINECS registry number 205-502-5, has the systhematic name of 4-methylpent-3-en-2-one. It is a is a α,β-Unsaturated ketone with the molecular formula of C6H10O. It is a kind of clear light yellow liquid, and belongs to the product category of Acetone series. What's more, it is usually used as mid-boiling point strong solvent.
The physical properties of Mesityl oxide are as followings: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.14; (6)ACD/BCF (pH 7.4): 4.14; (7)ACD/KOC (pH 5.5): 96.26; (8)ACD/KOC (pH 7.4): 96.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 29.77 cm3; (15)Molar Volume: 118.1 cm3; (16)Polarizability: 11.8×10-24cm3; (17)Surface Tension: 23.2 dyne/cm; (18)Density: 0.83 g/cm3; (19)Flash Point: 30.6 °C; (20)Enthalpy of Vaporization: 37.02 kJ/mol; (21)Boiling Point: 132.7 °C at 760 mmHg; (22)Vapour Pressure: 8.76 mmHg at 25°C.
Synthesis: It can be prepared by the aldol condensation of acetone to give diacetone alcohol, which readily dehydrates to give this compound.
Uses of Mesityl oxide: It can be used as a solvent and in the production of methyl isobutyl ketone by hydrogenation:
You should be cautious while dealing with this chemical. It is a kind of flammble chemical which is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better avoid contact with eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C(/C)C)C
(2)InChI: InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
(3)InChIKey: SHOJXDKTYKFBRD-UHFFFAOYAQ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
frog | LDLo | subcutaneous | 1400mg/kg (1400mg/kg) | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906. | |
guinea pig | LCLo | inhalation | 500ppm/8H (500ppm) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Industrial Hygiene and Toxicology. Vol. 24, Pg. 46, 1942. |
human | TCLo | inhalation | 25ppm (25ppm) | SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE | Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946. |
mammal (species unspecified) | LD50 | oral | 710mg/kg (710mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974. | |
mouse | LC50 | inhalation | 10gm/m3/2H (10000mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982. | |
mouse | LD50 | intraperitoneal | 354mg/kg (354mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961. | |
mouse | LD50 | oral | 710mg/kg (710mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982. | |
rabbit | LD50 | oral | 1gm/kg (1000mg/kg) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991. | |
rabbit | LD50 | skin | 5150mg/kg (5150mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 71, 1974. | |
rabbit | LDLo | subcutaneous | 840mg/kg (840mg/kg) | Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906. | |
rat | LC50 | inhalation | 9gm/m3/4H (9000mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982. | |
rat | LD50 | oral | 1120mg/kg (1120mg/kg) | "Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991. |