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4-tert-Butylcyclohexanone

4-tert-Butylcyclohexanone structure

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

Molecular Weight:: 154.25

MDL Number:: MFCD00001642

MOL File:: 98-53-3.mol

MSDS File:: SDS

Last updated:2024-04-26 17:21:34

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4-tert-Butylcyclohexanone Properties

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)
EWG's Food Scores	1
FDA UNII	4M45G11K23
NIST Chemistry Reference	Cyclohexanone, 4-(1,1-dimethylethyl)-(98-53-3)
EPA Substance Registry System	Cyclohexanone, 4-(1,1-dimethylethyl)- (98-53-3)

SAFETY

Risk and Safety Statements

Symbol(GHS)

GHS07

Signal word

Warning

Hazard statements

H302-H412

Precautionary statements

P273-P301+P312+P330

Hazard Codes

Risk Statements

36/37/38

Safety Statements

26-36

WGK Germany

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

NFPA 704

	1
1		0

4-tert-Butylcyclohexanone price More Price(31)

Manufacturer	Product number	Product description	CAS number	Packaging	Price	Updated	Buy
Sigma-Aldrich	B92303	4-tert-Butylcyclohexanone 99%	98-53-3	25g	$54	2024-03-01	Buy
Sigma-Aldrich	B92303	4-tert-Butylcyclohexanone 99%	98-53-3	100g	$85	2024-03-01	Buy
TCI Chemical	B1074	4-tert-Butylcyclohexanone >97.0%(GC)	98-53-3	25g	$68	2024-03-01	Buy
TCI Chemical	B1074	4-tert-Butylcyclohexanone >97.0%(GC)	98-53-3	100g	$170	2024-03-01	Buy
Alfa Aesar	A15612	4-tert-Butylcyclohexanone, 99%	98-53-3	100g	$66.5	2024-03-01	Buy

Product number	Packaging	Price	Buy
B92303	25g	$54	Buy
B92303	100g	$85	Buy
B1074	25g	$68	Buy
B1074	100g	$170	Buy
A15612	100g	$66.5	Buy

4-tert-Butylcyclohexanone Chemical Properties,Uses,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.]

4-tert-Butylcyclohexanone synthesis

Synthesis of 4-tert-Butylcyclohexanone from 4-tert-Butylcyclohexanol

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 2,2,6,6-Tetramethylpiperidinooxy Hydrogen bromide Ammonium chloride

Dichloromethane Magnesium sulfate Aluminum oxide

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Preparation Products

Cyclohexanol,1-(1,1-dimethylethyl)- 3-tert-Butyl-9H-carbazole 2,3,5,6-TETRAFLUOROANISOLE (4-TERT-BUTYL-PHENYL)-PHENYL-AMINE 4-TERT-BUTYLCYCLOHEXYLAMINE

4-tert-Butylcyclohexanone Suppliers

Global( 301)Suppliers

Supplier	Tel	Email	Country	ProdList	Advantage
Hebei Mojin Biotechnology Co., Ltd	+8613288715578	sales@hbmojin.com	China	12456	58
Hebei Guanlang Biotechnology Co,.LTD	+8619930503252	daisy@crovellbio.com	China	5964	58
Ouhuang Engineering Materials (Hubei) Co., Ltd	+8617702722807	admin@hbouhuang.com	China	2642	58
Capot Chemical Co.,Ltd.	571-85586718 +8613336195806	sales@capotchem.com	China	29797	60
Shanghai Daken Advanced Materials Co.,Ltd	+86-371-66670886	info@dakenam.com	China	15933	58
Henan Tianfu Chemical Co.,Ltd.	+86-0371-55170693 +86-19937530512	info@tianfuchem.com	China	21691	55
Nanjing ChemLin Chemical Industry Co., Ltd.	025-83697070	product@chemlin.com.cn	CHINA	3012	60
ATK CHEMICAL COMPANY LIMITED	+undefined-21-51877795	ivan@atkchemical.com	China	32480	60
career henan chemical co	+86-0371-86658258	sales@coreychem.com	China	29914	58
Hubei Jusheng Technology Co.,Ltd.	18871490254	linda@hubeijusheng.com	CHINA	28180	58

Supplier	Advantage
Hebei Mojin Biotechnology Co., Ltd	58
Hebei Guanlang Biotechnology Co,.LTD	58
Ouhuang Engineering Materials (Hubei) Co., Ltd	58
Capot Chemical Co.,Ltd.	60
Shanghai Daken Advanced Materials Co.,Ltd	58
Henan Tianfu Chemical Co.,Ltd.	55
Nanjing ChemLin Chemical Industry Co., Ltd.	60
ATK CHEMICAL COMPANY LIMITED	60
career henan chemical co	58
Hubei Jusheng Technology Co.,Ltd.	58

View Lastest Price from 4-tert-Butylcyclohexanone manufacturers

Update time	Product	Price	Min. Order	Purity	Supply Ability	Manufacturer
2024-04-27	4-tert-Butylcyclohexanone 98-53-3	US $20.00 / kg	1kg	99.9%	200000kg	Ouhuang Engineering Materials (Hubei) Co., Ltd
2023-07-01	4-tert-Butylcyclohexanone 98-53-3	US $9.00 / KG	1KG	99.9	1 ton	Hebei Guanlang Biotechnology Co,.LTD
2023-06-30	4-tert-Butylcyclohexanone 98-53-3	US $0.00 / KG	1KG	99%	50000KG/month	Hebei Mojin Biotechnology Co., Ltd

4-tert-Butylcyclohexanone
98-53-3
US $20.00 / kg
99.9%
Ouhuang Engineering Materials (Hubei) Co., Ltd

4-tert-Butylcyclohexanone
98-53-3
US $9.00 / KG
99.9
Hebei Guanlang Biotechnology Co,.LTD

4-tert-Butylcyclohexanone
98-53-3
US $0.00 / KG
99%
Hebei Mojin Biotechnology Co., Ltd

4-tert-Butylcyclohexanone Spectrum

4-tert-Butylcyclohexanone(98-53-3)MS 4-tert-Butylcyclohexanone(98-53-3)¹HNMR 4-tert-Butylcyclohexanone(98-53-3)¹³CNMR 4-tert-Butylcyclohexanone(98-53-3)IR1 4-tert-Butylcyclohexanone(98-53-3)IR2 4-tert-Butylcyclohexanone(98-53-3)Raman 4-tert-Butylcyclohexanone(98-53-3)ESR

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4-tert-Butylcyclohexanone, 99% 100GR 4-TERT-BUTYLCYCLOHEXANONE P-TERT-BUTYLCYCLOHEXANONE PARA TERTIARY BUTYL CYCLOHEXANONE TIMTEC-BB SBB007656 4CO AKOS BBS-00000687 CYCLOHEXANONE, 4-(1,1-DIMETHYL ETHYL) 4-(1,1-dimethylethyl)-cyclohexanon TBHK γ-tert-Butylcyclohexanone 4-(1,1-dimethylethyl)-Cyclohexanone 4-Tert-Butylcyclohexanone,~92% c 64 c64 Cyclohexanone, 4-tert-butyl- Cyclohexanone, p-tert-butyl- gamma-tert-Butylcyclohexanone p-tert-butyl-cyclohexanon 4-tert-butylcyclohenxanone Butylcyclohexanone, p-tert- 4-tert-Butylcyclohexanone,99% 4-tert-butyl-cyclohe PARA-TERT-BUTYLCYCLOHEXANONE 4-tert-Butylcyclohexanon YLANATKETON 4-tercbutyl-cyclohexanone 4-tert-Butylcyclohexanone > 4-tert-Butylcyclohexanone USP/EP/BP 98-53-3 4-t-Butylcyclohexanone 4-tert-Butyl 98-53-3 CH33CC6H9O Carbonyl Compounds C10 Building Blocks Ketones Organic Building Blocks KETONE Halogenated Heterocycles ,Pyrimidines Carbonyl Compounds Ketones Liquid Crystal intermediates C10 bc0001