1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone supplier

Name
1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
EINECS
CAS No. 66346-01-8
Article Data6
CAS DataBase
Density 1.05 g/cm³
Solubility
Melting Point 18oC
Formula C₁₃H₁₇ClO
Boiling Point 297.4 °C at 760 mmHg
Molecular Weight 224.73
Flash Point 178.9 °C
Transport Information
Appearance slight yellow liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(4-Chlorophenyl)-4,4-dimethylpentan-3-one;HWG 1608-Alkylketon;
PSA 17.07000
LogP 3.88780

Synthetic route

: 1577-03-3
1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

Conditions	Yield
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;

: 614-47-1
1,3-diphenyl-propen-3-one

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

Conditions	Yield
With hydrogen; aluminum nickel In ethyl acetate

: 111-48-8
2,2'-thiobis-ethanol

: 41564-62-9
(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

Conditions	Yield
aluminum nickel In methanol

: 104-88-1
4-chlorobenzaldehyde

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

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

: 75-97-8
3,3-dimethyl-butan-2-one

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

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

: 2-(4-chlorobenzyl)-4,4-dimethyl-3-carbonylvaleric acid methyl ester

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

Conditions

Conditions	Yield
With isopropyl alcohol; sodium hydroxide at 85℃; for 1h; Reagent/catalyst; Temperature;	38 g

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 77-78-1
dimethyl sulfate

: 80443-63-6
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide

Conditions

Conditions	Yield
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%

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 74-88-4
methyl iodide

: 80443-63-6
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide

Conditions

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%

: 3086-29-1
trimethylsulfonium chloride

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 80443-63-6
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide

Conditions

Conditions	Yield
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%

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 66346-02-9
1-(4'-chlorophenyl)-2-bromo-4,4-dimethylpentan-3-one

Conditions

Conditions	Yield
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;

: 3084-53-5
trimethylsulphonium bromide

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 80443-63-6
2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)ethylene oxide

Conditions

Conditions	Yield
With potassium hydroxide In toluene at 40 - 45℃; for 5h;	92%

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 120687-96-9
(R)-2-[2-(4-Chloro-phenyl)-ethyl]-2-hydroxy-3,3-dimethyl-butyraldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 15 h / 40 - 50 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 80443-41-0, 107534-96-3, 119364-85-1, 120786-56-3
(R)-1-p-chlorophenyl-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 15 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C 5: dimethylformamide / 6 h / 120 °C View Scheme
Multi-step reaction with 5 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 0.25 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C 5: dimethylformamide / 6 h / 120 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 119364-85-1
(S)-1-p-chlorophenyl-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 15 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C 5: dimethylformamide / 6 h / 120 °C View Scheme
Multi-step reaction with 5 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 0.25 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C 5: 49 percent / dimethylformamide / 6 h / 120 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 120687-98-1
Methanesulfonic acid (R)-2-[2-(4-chloro-phenyl)-ethyl]-2-hydroxy-3,3-dimethyl-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 15 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 119298-84-9
Methanesulfonic acid (S)-2-[2-(4-chloro-phenyl)-ethyl]-2-hydroxy-3,3-dimethyl-butyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1) 1.98 M BuLi / 1) n-hexane, THF, -78 to 0 deg C, 2) THF, 30 min, 25 deg C 2: NCS, AgNO3 / acetonitrile / 0.25 h / 40 - 50 °C 3: LiAlH4 / diethyl ether / 3 h / 35 °C 4: NEt3 / CH2Cl2 / 4 h / 25 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

A: 66346-02-9
1-(4'-chlorophenyl)-2-bromo-4,4-dimethylpentan-3-one

B: 66345-53-7, 66346-05-2, 76738-62-0, 76738-64-2, 82336-55-8, 98169-53-0, 102735-64-8, 115509-55-2, 66346-04-1
paclobutrazol

Conditions

Conditions	Yield
With bromine In tetrachloromethane

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 1239339-35-5
4-(tert-butyl)-5-(4-chlorobenzyl)thiazol-2-aminenitrate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1-butyl-3-methylimidazolium tribromide / 0.17 h / Ionic liquid 2: ethanol / 3 h / Reflux 3: silver nitrate / ethanol / 0.5 h / 35 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 1068658-48-9
2-amino-4-(tert-butyl)-5-(4-chlorobenzyl)thiazol-3-ium bromide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1-butyl-3-methylimidazolium tribromide / 0.17 h / Ionic liquid 2: ethanol / 3 h / Reflux View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: 4-tert-butyl-5-[4-chlorobenzyl]-1,3-thiazol-2-amine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: copper(ll) bromide / ethanol / 4 h / Reflux 2: ethanol / 7.5 h / Reflux View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: N-(4-(tert-butyl)-5-(4-chlorobenzyl)thiazol-2-yl)-2-methoxybenzamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: copper(ll) bromide / ethanol / 4 h / Reflux 2.1: ethanol / 7.5 h / Reflux 3.1: dmap / dichloromethane / 0.5 h / 20 °C 3.2: 20 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: N-(4-(tert-butyl)-5-(4-chlorobenzyl)thiazol-2-yl)-2-chlorobenzamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: copper(ll) bromide / ethanol / 4 h / Reflux 2.1: ethanol / 7.5 h / Reflux 3.1: dmap / dichloromethane / 0.5 h / 20 °C 3.2: 20 °C View Scheme

: 66346-01-8
1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one

: N-(4-(tert-butyl)-5-(4-chlorobenzyl)thiazol-2-yl)-4-chlorobenzamide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: copper(ll) bromide / ethanol / 4 h / Reflux 2.1: ethanol / 7.5 h / Reflux 3.1: dmap / dichloromethane / 0.5 h / 20 °C 3.2: 20 °C View Scheme

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone Specification

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.

Product Name

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

Synthetic route

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone Specification

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