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CAS No.: | 66346-01-8 |
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Name: | 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H17ClO |
Molecular Weight: | 224.73 |
Synonyms: | 1-(4-Chlorophenyl)-4,4-dimethylpentan-3-one;HWG 1608-Alkylketon; |
Density: | 1.05 g/cm3 |
Melting Point: | 18oC |
Boiling Point: | 297.4 °C at 760 mmHg |
Flash Point: | 178.9 °C |
Appearance: | slight yellow liquid |
PSA: | 17.07000 |
LogP: | 3.88780 |
1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
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With sulfolane; hydrogen In methanol at 50 - 60℃; under 750.075 Torr; Temperature; Pressure; Reagent/catalyst; Autoclave; | 99% |
With sodium phosphite; hydrogen; ethanolamine In methanol at 70℃; under 6750.68 Torr; Reagent/catalyst; Temperature; Pressure; Autoclave; | 97.8% |
With hydrogen In ethanol at 80℃; under 22502.3 Torr; for 2h; |
1,3-diphenyl-propen-3-one
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
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With hydrogen; aluminum nickel In ethyl acetate |
2,2'-thiobis-ethanol
(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
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aluminum nickel In methanol |
4-chlorobenzaldehyde
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
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Multi-step reaction with 2 steps 1: sodium hydroxide / ethanol / 2.5 h / 60 °C / Cooling with ice 2: hydrogen / ethanol / 2 h / 80 °C / 22502.3 Torr View Scheme |
3,3-dimethyl-butan-2-one
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium hydroxide / ethanol / 2.5 h / 60 °C / Cooling with ice 2: hydrogen / ethanol / 2 h / 80 °C / 22502.3 Torr View Scheme |
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
Conditions | Yield |
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With isopropyl alcohol; sodium hydroxide at 85℃; for 1h; Reagent/catalyst; Temperature; | 38 g |
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
dimethyl sulfate
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide
Conditions | Yield |
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Stage #1: dimethyl sulfate With p-propoxybenzyl sulfide at 90℃; for 2h; Stage #2: 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one With potassium hydroxide In toluene at 50℃; for 4h; Reagent/catalyst; Concentration; Temperature; | 99.6% |
With dimethylsulfide; potassium hydroxide In toluene at 25 - 50℃; for 5h; Reagent/catalyst; Temperature; Solvent; | 98.8% |
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
methyl iodide
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide
Conditions | Yield |
---|---|
Stage #1: methyl iodide With p-propoxybenzyl sulfide at 90℃; for 2h; Stage #2: 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one With potassium hydroxide In toluene at 0℃; for 4h; | 99.2% |
trimethylsulfonium chloride
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide
Conditions | Yield |
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Stage #1: trimethylsulfonium chloride; 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one With potassium hydroxide In dimethyl sulfoxide at 20℃; for 0.5h; Stage #2: 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one In toluene at 80℃; for 10h; Solvent; Temperature; | 95% |
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one
1-(4'-chlorophenyl)-2-bromo-4,4-dimethylpentan-3-one
Conditions | Yield |
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With 1-butyl-3-methylpyridinium tribromide for 0.2h; Inert atmosphere; Cooling; regioselective reaction; | 94.2% |
With 1-butyl-3-methylimidazolium tribromide for 0.166667h; Ionic liquid; | 92.7% |
With copper(ll) bromide In ethanol for 4h; Reflux; |
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The 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-, with the CAS registry number 66346-01-8, is also known as 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone. It belongs to the product category of Intermediate of tebuconazole. This chemical's molecular formula is C13H17ClO and molecular weight is 224.73. What's more, its systematic name is 1-(4-chlorophenyl)-4,4-dimethylpentan-3-one. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties of 3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl- are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/BCF (pH 5.5): 266.54; (5)ACD/KOC (pH 5.5): 1896.56; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 17.07 Å2; (10)Index of Refraction: 1.508; (11)Molar Refractivity: 63.85 cm3; (12)Molar Volume: 213.9 cm3; (13)Polarizability: 25.31×10-24cm3; (14)Surface Tension: 34.6 dyne/cm; (15)Density: 1.05 g/cm3; (16)Flash Point: 178.9 °C; (17)Enthalpy of Vaporization: 53.72 kJ/mol; (18)Boiling Point: 297.4 °C at 760 mmHg; (19)Vapour Pressure: 0.00136 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CCC(=O)C(C)(C)C
(2)InChI: InChI=1S/C13H17ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-5,7-8H,6,9H2,1-3H3
(3)InChIKey: ILQGIJDYSLHIOX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LC50 | inhalation | > 1370mg/m3/4H (1370mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0540876. |
rat | LD50 | oral | 3145mg/kg (3145mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0540876. |
rat | LD50 | skin | > 5gm/kg (5000mg/kg) | National Technical Information Service. Vol. OTS0540876. |