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); Almost insoluble in water, soluble in alcohol and oils.
form 
Crystalline Powder
color 
White to almost white
Odor
Powerful, dry-camphoraceous, slightly minty odor with woody Cedar-Patchouli-like undertones.
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. This material, commercially available for almost two decades, has only temporarily gained some importance as a powerful, “lifting” soap perfume ingredient, or as an in-expensive additive to Patchouli notes for soap and detergent fragrances, etc. It has more power and much less tenacity than Cedarwood and Patchouli, which is only an advantage in certain types of household products, where tenacity is not always very desirable. The title ketone can also give powerful “lift” to certain types of floral fragrance and to most of the herbaceous ones, Lavender, Lavandin, Rosemary, etc.

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.]

4-tert-Butylcyclohexanone Preparation Products And Raw materials

Raw materials

4-tert-Butylcyclohexanol SILICIC ACID N-Bromosuccinimide Sodium bromite Hydrogen peroxide Chromium(VI) oxide Sodium bisulfite TEMPO Hydrogen bromide Ammonium chloride Dichloromethane Magnesium sulfate Aluminum oxide

Preparation Products

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View Lastest Price from 4-tert-Butylcyclohexanone manufacturers

Hebei Chuanghai 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
2024-08-22
Hebei Weibang Biotechnology Co., Ltd
Product
4-tert-Butylcyclohexanone 98-53-3
Price
US $10.00/KG
Min. Order
100KG
Purity
99%
Supply Ability
100 mt
Release date
2021-08-05
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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