Product Name: 4-tert-Butylcyclohexanone
Synonyms: 4-tert-Butylcyclohexanone, 99% 100GR;98-53-3;4-TERT-BUTYLCYCLOHEXANONE;AKOS BBS-00000687;CYCLOHEXANONE, 4-(1,1-DIMETHYL ETHYL);P-TERT-BUTYLCYCLOHEXANONE;4-tercbutyl-cyclohexanone;PARA TERTIARY BUTYL CYCLOHEXANONE
CAS: 98-53-3
MF: C10H18O
MW: 154.24932
EINECS: 202-678-5
Product Categories: Halogenated Heterocycles ,Pyrimidines;Carbonyl Compounds;Ketones;Liquid Crystal intermediates;C10
Mol File: 98-53-3.mol

4-tert-Butylcyclohexanone Chemical Properties
Melting point  47-50 °C(lit.)
Boiling point  113-116 °C20 mm Hg(lit.)
density  0.893
refractive index  1.4570 (estimate)
Fp  205 °F
storage temp.  2-8°C
form  Crystalline Powder
color  White to almost white
Water Solubility  Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
BRN  507309
InChIKey YKFKEYKJGVSEIX-UHFFFAOYSA-N
CAS DataBase Reference 98-53-3(CAS DataBase Reference)
NIST Chemistry Reference Cyclohexanone, 4-(1,1-dimethylethyl)-(98-53-3)
EPA Substance Registry System Cyclohexanone, 4-(1,1-dimethylethyl)- (98-53-3)
Safety Information
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  26-36
WGK Germany  2
RTECS  GW1140000
TSCA  Yes
HS Code  29142990
toxicity Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg

4-tert-Butylcyclohexanone Usage And Synthesis
Chemical Properties WHITE TO ALMOST WHITE CRYSTALLINE POWDER
Occurrence Has apparently not been reported to occur in nature.
Preparation By hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).
Preparation N-Chlorosuccinimide (NCS) (8.0 g, 0.060 mol) and toluene (200 mL) were cooled to 0 C° in a 1-L, threenecked, round-bottomed flask equipped with a mechanical stirrer, a thermometer, a dropping funnel, and an argon inlet tube. Dimethyl sulfoxide (6.0 mL, 0.10 mol) was added and the mixture was cooled to -25 C° using a tetrachloromethane/dryice bath. A solution of 4-tert-butylcyclohexanol (6.24 g, 0.04 mol; mixture of E and Z isomers) in toluene (40 mL) was added dropwise over 5 min, stirring was continued for 2 h at -25 C°, and then a solution of triethylamine (6.0 g, 0.06 mol) in toluene (10 mL) was added dropwise over 3 min. The cooling bath was removed, and, after 5 min, diethyl ether (400 mL) was added. The organic phase was washed with 1% aq. hydrochloric acid (100 mL) and then with water (2 × 100 mL), and dried over anhydrous magnesium sulfate. The solvents were evaporated under reduced pressure, and the residue was transferred to a 50-mL, round-bottomed flask and bulb-to-bulb distilled at 120 C° (25 mmHg) to yield 5.72 g (93%) of 4-tertbutylcyclohexanone 1794; mp 41–45 C°. Recrystallization from petroleum ether at -20 C° gave an 88% recovery of 1794 with mp 45–46 C°.

Product Name: 4-tert-Butylcyclohexanone
Synonyms: 4-tert-Butylcyclohexanone, 99% 100GR;98-53-3;4-TERT-BUTYLCYCLOHEXANONE;AKOS BBS-00000687;CYCLOHEXANONE, 4-(1,1-DIMETHYL ETHYL);P-TERT-BUTYLCYCLOHEXANONE;4-tercbutyl-cyclohexanone;PARA TERTIARY BUTYL CYCLOHEXANONE
CAS: 98-53-3
MF: C10H18O
MW: 154.24932
EINECS: 202-678-5
Product Categories: Halogenated Heterocycles ,Pyrimidines;Carbonyl Compounds;Ketones;Liquid Crystal intermediates;C10
Mol File: 98-53-3.mol

4-tert-Butylcyclohexanone Chemical Properties
Melting point  47-50 °C(lit.)
Boiling point  113-116 °C20 mm Hg(lit.)
density  0.893
refractive index  1.4570 (estimate)
Fp  205 °F
storage temp.  2-8°C
form  Crystalline Powder
color  White to almost white
Water Solubility  Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
BRN  507309
InChIKey YKFKEYKJGVSEIX-UHFFFAOYSA-N
CAS DataBase Reference 98-53-3(CAS DataBase Reference)
NIST Chemistry Reference Cyclohexanone, 4-(1,1-dimethylethyl)-(98-53-3)
EPA Substance Registry System Cyclohexanone, 4-(1,1-dimethylethyl)- (98-53-3)
Safety Information
Hazard Codes  Xi
Risk Statements  36/37/38
Safety Statements  26-36
WGK Germany  2
RTECS  GW1140000
TSCA  Yes
HS Code  29142990
toxicity Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg

4-tert-Butylcyclohexanone Usage And Synthesis
Chemical Properties WHITE TO ALMOST WHITE CRYSTALLINE POWDER
Occurrence Has apparently not been reported to occur in nature.
Preparation By hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).
Preparation N-Chlorosuccinimide (NCS) (8.0 g, 0.060 mol) and toluene (200 mL) were cooled to 0 C° in a 1-L, threenecked, round-bottomed flask equipped with a mechanical stirrer, a thermometer, a dropping funnel, and an argon inlet tube. Dimethyl sulfoxide (6.0 mL, 0.10 mol) was added and the mixture was cooled to -25 C° using a tetrachloromethane/dryice bath. A solution of 4-tert-butylcyclohexanol (6.24 g, 0.04 mol; mixture of E and Z isomers) in toluene (40 mL) was added dropwise over 5 min, stirring was continued for 2 h at -25 C°, and then a solution of triethylamine (6.0 g, 0.06 mol) in toluene (10 mL) was added dropwise over 3 min. The cooling bath was removed, and, after 5 min, diethyl ether (400 mL) was added. The organic phase was washed with 1% aq. hydrochloric acid (100 mL) and then with water (2 × 100 mL), and dried over anhydrous magnesium sulfate. The solvents were evaporated under reduced pressure, and the residue was transferred to a 50-mL, round-bottomed flask and bulb-to-bulb distilled at 120 C° (25 mmHg) to yield 5.72 g (93%) of 4-tertbutylcyclohexanone 1794; mp 41–45 C°. Recrystallization from petroleum ether at -20 C° gave an 88% recovery of 1794 with mp 45–46 C°.