ChemicalBook > CAS DataBase List > 4-tert-Butylcyclohexanone

4-tert-Butylcyclohexanone

Product Name
4-tert-Butylcyclohexanone
CAS No.
98-53-3
Chemical Name
4-tert-Butylcyclohexanone
Synonyms
98-53-3;4-t-Butylcyclohexanone;4-tert-Butyl;4CO;c64;TBHK;c 64;YLANATKETON;AKOS BBS-00000687;TIMTEC-BB SBB007656
CBNumber
CB4254201
Molecular Formula
C10H18O
Formula Weight
154.25
MOL File
98-53-3.mol
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4-tert-Butylcyclohexanone Property

Melting point:
47-50 °C (lit.)
Boiling point:
113-116 °C/20 mmHg (lit.)
Density 
0.893
vapor pressure 
7.91-14.2Pa at 20-25℃
refractive index 
1.4570 (estimate)
Flash point:
205 °F
storage temp. 
Sealed in dry,Room Temperature
solubility 
Chloroform (Slightly), Methanol (Slightly)
form 
Crystalline Powder
color 
White to almost white
Odor
at 1.00 % in dipropylene glycol. woody mint patchouli musk leather
Odor Type
woody
Water Solubility 
Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
BRN 
507309
InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N
LogP
2.91
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)
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Safety

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
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H412Harmful to aquatic life with long lasting effects

Precautionary statements

P273Avoid release to the environment.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
B92303
Product name
4-tert-Butylcyclohexanone
Purity
99%
Packaging
25g
Price
$54
Updated
2024/03/01
Sigma-Aldrich
Product number
B92303
Product name
4-tert-Butylcyclohexanone
Purity
99%
Packaging
100g
Price
$85
Updated
2024/03/01
TCI Chemical
Product number
B1074
Product name
4-tert-Butylcyclohexanone
Purity
>97.0%(GC)
Packaging
25g
Price
$68
Updated
2024/03/01
TCI Chemical
Product number
B1074
Product name
4-tert-Butylcyclohexanone
Purity
>97.0%(GC)
Packaging
100g
Price
$170
Updated
2024/03/01
Alfa Aesar
Product number
A15612
Product name
4-tert-Butylcyclohexanone, 99%
Packaging
100g
Price
$66.5
Updated
2024/03/01
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4-tert-Butylcyclohexanone Chemical Properties,Usage,Production

Chemical Properties

WHITE TO ALMOST WHITE CRYSTALLINE POWDER

Occurrence

Has apparently not been reported to occur in nature.

Uses

4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic.

Definition

ChEBI: Cyclohexanone, 4-(1,1-dimethylethyl)- is a cyclic ketone.

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°.

Synthesis Reference(s)

Chemistry Letters, 24, p. 507, 1995
Journal of the American Chemical Society, 94, p. 7586, 1972 DOI: 10.1021/ja00776a056
Tetrahedron Letters, 16, p. 3775, 1975

Purification Methods

Purify it via the semicarbazone (crystallised from EtOH with m 203-205o), hydrolyse this with dilute HCl and steam distil it. The distillate is extracted into Et2O, dried, evaporated and the residue is recrystallised from pentane, aqueous EtOH or EtOH [Houlihan J Org Chem 27 3860 1962]. The oxime recrystallises from 1,2-dichloropropane and has m 137.5-138.5o. [Harvill et al. J Org Chem 15 58 1950, Beilstein 7 IV 82.]

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View Lastest Price from 4-tert-Butylcyclohexanone manufacturers

Ouhuang Engineering Materials (Hubei) Co., Ltd
Product
4-tert-Butylcyclohexanone 98-53-3
Price
US $20.00/kg
Min. Order
1kg
Purity
99.9%
Supply Ability
200000kg
Release date
2024-04-26
Hebei Guanlang Biotechnology Co,.LTD
Product
4-tert-Butylcyclohexanone 98-53-3
Price
US $9.00/KG
Min. Order
1KG
Purity
99.9
Supply Ability
1 ton
Release date
2023-06-30
Hebei Mojin Biotechnology Co., Ltd
Product
4-tert-Butylcyclohexanone 98-53-3
Price
US $0.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
50000KG/month
Release date
2023-06-29

98-53-3, 4-tert-ButylcyclohexanoneRelated Search:


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