[ CAS No. 96-76-4 ] {[proInfo.proName]}

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Quality Control of [ 96-76-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 96-76-4 ]

SDS Specification

Alternatived Products of [ 96-76-4 ]

Product Details of [ 96-76-4 ]

CAS No. :	96-76-4	MDL No. :	MFCD00008828
Formula :	C₁₄H₂₂O	Boiling Point :	-
Linear Structure Formula :	(C(CH₃)₃)₂C₆H₃OH	InChI Key :	ICKWICRCANNIBI-UHFFFAOYSA-N
M.W :	206.32	Pubchem ID :	7311
Synonyms :	2,4-DTBP

Safety of [ 96-76-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	2430
Hazard Statements:	H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 96-76-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 96-76-4 ]
Downstream synthetic route of [ 96-76-4 ]

[ 96-76-4 ] Synthesis Path-Upstream 1~4

1
[ 96-76-4 ]
[ 31570-04-4 ]

Yield	Reaction Conditions	Operation in experiment
98.3%	Stage #1: With pyridine In methanol; toluene at 5 - 40℃; Stage #2: With phosphorus trichloride In methanol; toluene at 95℃; for 0.5 h;	(1)First, 11.0 g of 2,4-di-tert-butylphenol was added to a three-necked flask.a diatomaceous earth-supported pyridine catalyst of 22 mg and a mixed solution of methanol and toluene in 400 mL, and then added to the rotor, and a reflux condenser,The thermometer and the dropping funnel were fixed on a three-necked flask;(2)The three-necked flask containing the reactant in the step (1) was heated under an oil bath condition at a rate of 5 degrees Celsius per ten minutes.Raise the temperature to 40 ° C,Reacting solution;(3)To the reaction liquid of the step (2), 5.57 g of phosphorus trichloride dissolved in 30 mL of toluene was added dropwise to control the dropping rate.After 15 minutes of dropwise addition, continue to heat up to 95 ° C,The reaction was kept for 30 minutes, and the solvent was distilled off under reduced pressure.Recrystallization from n-hexane,That is, the product is obtained.The yield of the final product was 98.3percent.The purity was 98.9percent.

Reference： [1] Patent: CN108467406, 2018, A, . Location in patent: Paragraph 0038-0040; 0044-0046; 0050-0052; 0056-0058; 0062
[2] Patent: CN109593101, 2019, A, . Location in patent: Paragraph 0024-0030

2
[ 98-54-4 ]
[ 96-76-4 ]
[ 31570-04-4 ]
[ 4235-89-6 ]
[ 1000027-03-1 ]
[ 161519-57-9 ]

Reference： [1] Patent: WO2011/14527, 2011, A2, . Location in patent: Page/Page column 36; 37

3
[ 95-47-6 ]
[ 96-76-4 ]
[ 298-12-4 ]
[ 164391-52-0 ]

Reference： [1] Patent: US6359148, 2002, B1, . Location in patent: Page column 40 - 41

4
[ 96-76-4 ]
[ 164391-52-0 ]

Reference： [1] Synthesis, 2004, # 2, p. 249 - 254
[2] Synlett, 1999, # SPEC. ISS., p. 863 - 864

Yield	Reaction Conditions	Operation in experiment
44.7%		In a 100 mL eggplant bottle, 1.22 g of benzaldehyde, 30 mL of anhydrous ethanol,(S) -1-ethyl-2-aminomethyltetrahydropyrroline, and the mixture was heated under reflux for 24 hours.Adding 0.76 g of sodium borohydride, stirring for 3 hours, pouring into water, extracting the organic phase with dichloromethane,Dried over anhydrous magnesium sulfate, and the solvent was removed to obtain a pale yellow viscous liquid.30 mL of absolute ethanol, 0.6 g of paraformaldehyde, 2.06 g of 2,4-di-tert-butylphenol were added, and the mixture was heated under reflux for 12 hours.The crude product was chromatographed on silica gel to give colorless transparent liquid L2 (1.95 g, 44.7percent).

Yield	Reaction Conditions	Operation in experiment
	With molybdenum(VI) oxide; In ethanol; at 280℃; for 4h;Inert atmosphere;	General procedure: 2.0 g of guaiac acid (purchased in Tianjin Guangfu Technology Co., Ltd.), 0.5 g of MOS catalyst and 100 ml of ethanol were placed in a 300 ml reaction vessel, and the air in the reaction vessel was replaced with nitrogen. The temperature was raised to 280 C, and the reaction was stirred for 4 h. After the reaction was completed, the mixture was filtered under suction and rotary evaporated. The liquid product was subjected to qualitative analysis on a gas chromatography-mass spectrometer (GC6890-MS5973, Agilent), and the internal standard was added. Quantitative analysis by gas chromatography. The chromatogram was performed on an HP-5ms, 30m X 0.25mm X 0.25mum capillary column. The conversion of the raw guaiacol is calculated by (initial guaiacol moles - residual guaiacol moles) / (initial guaiacol moles) X100%, and the selectivity of the product hydrocarbyl phenol is (hydrocarbyl phenol) The number of moles / (molar guaiacol moles) X 100 % was calculated. Among the guaiacol conversion products, ethyl phenols include o-ethyl phenol, 2,5-diethyl phenol, 3,5-diethyl phenol, and propyl phenols include 2,6-diisopropyl phenol. , 2,4-diisopropylphenol, 2,4,6-triisopropylphenol, butyl phenols including 2,5-di-sec-butylphenol, 2,6-di-tert-butylphenol, 2, 4-di-tert-butylphenol, 2,6-di-tert-butyl-p-ethylphenol, pentanols include 2,4-di-tert-amylphenol, others include o-ethoxyphenol, o-ethoxybenzene Methyl ether, p-ethyl guaiacol, 2,6-diisopropylanisole).

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? Halogenation of Phenols ? Hydrogenolysis of Benzyl Ether ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Reactions of Benzene and Substituted Benzenes ? Reimer-Tiemann Reaction ? Vilsmeier-Haack Reaction

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