CAS No.3549-23-3,Methyl p-tert-butylphenylacetate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3549-23-3
Name:	Methyl p-tert-butylphenylacetate
Article Data:	9

Formula:	C₁₃H₁₈O₂
Molecular Weight:	206.285
Synonyms:	Aceticacid, (p-tert-butylphenyl)-, methyl ester (7CI,8CI);(4-tert-Butylphenyl)aceticacid methyl ester;Methyl 4-tert-butylbenzeneacetate;Methyl 4-tert-butylphenylacetate;Methyl p-tert-butylphenylacetate;
EINECS:	222-602-4
Density:	0.987 g/cm³
Boiling Point:	268.2 °C at 760 mmHg
Flash Point:	98.7 °C
Solubility:	Insoluble in water; soluble in oils
Appearance:	Colourless oily liquid; sweet, somewhat woody-camphoraceous odour
Safety:	24/25
PSA:	26.30000
LogP:	2.69960

Synthetic route

: 67-56-1
methanol

: 201230-82-2
carbon monoxide

: 39895-55-1
4-(1,1-dimethylethyl)-benzenemethanamine

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); carbonic acid dimethyl ester; 1,4-di(diphenylphosphino)-butane at 140℃; for 24h; Inert atmosphere;	74%

...Expand

: 67-56-1
methanol

: 3288-99-1
4-tert-butylbenzyl cyanide

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

Conditions

Conditions	Yield
With toluene-4-sulfonic acid Hydrolysis; Esterification;

: 19692-45-6
4-tert-butylbenzyl chloride

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2O / methanol 2: p-TsOH*H2O View Scheme

: 67-56-1
methanol

: 32857-63-9
4-t-butylphenylacetic acid

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

Conditions

Conditions	Yield
With sulfuric acid In methanol for 5h; Reflux;
With thionyl chloride at 60℃; for 0.5h; Cooling with ice;

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 32857-63-9
4-t-butylphenylacetic acid

Conditions

Conditions	Yield
With sodium hydroxide In tetrahydrofuran; methanol; water at 23℃; for 12h;	100%
With sodium hydroxide In methanol; water at 20℃;	39%
With sodium hydroxide In methanol

LiOH monohydrate: LiOH monohydrate

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 32857-63-9
4-t-butylphenylacetic acid

Conditions

Conditions	Yield
With sulfuric acid In methanol; water	99%

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 5406-86-0
2-(4-tert-butylphenyl)ethanol

Conditions

Conditions	Yield
With C15H29MnNO3P2(1+)*Br(1-); potassium tert-butylate; hydrogen In 1,4-dioxane at 110℃; under 22502.3 Torr; for 24h; Inert atmosphere; Autoclave;	95%
With methanol; Na/SiO2 In tetrahydrofuran at 0 - 25℃; Bouveault-Blanc reduction; Inert atmosphere;	94%
With lithium aluminium tetrahydride In diethyl ether for 0.5h; Reduction; Heating;	87%
Stage #1: methyl 2-(4-tert-butylphenyl)acetate With iron (II) stearate; ethylenediamine In toluene at 20℃; for 0.0833333h; Inert atmosphere; Schlenk technique; Stage #2: In toluene at 100℃; for 20h; Inert atmosphere; Schlenk technique;	81%
With diisobutylaluminium hydride In dichloromethane; toluene at -20 - 20℃;	72%

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 925-90-6
ethylmagnesium bromide

: 1439386-58-9
1-(4-(tert-butyl)benzyl)cyclopropanol

Conditions

Conditions	Yield
With titanium(IV) isopropylate In tetrahydrofuran at 0 - 20℃; for 0.666667h; Kulinkovich Hydroxycyclopropanation; Inert atmosphere;	90%
With titanium(IV) isopropylate at 0℃; for 0.5h; Kulinkovich Hydroxycyclopropanation; Inert atmosphere;

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 74-88-4
methyl iodide

: 154320-48-6
(+/-)-2-(4-tert-butylphenyl)propionic acid methyl ester

Conditions

Conditions	Yield
Stage #1: methyl 2-(4-tert-butylphenyl)acetate With lithium hexamethyldisilazane In tetrahydrofuran at -70℃; for 0.333333h; Stage #2: methyl iodide In tetrahydrofuran at -70 - 20℃; for 16.0833h;	89%
Stage #1: methyl 2-(4-tert-butylphenyl)acetate With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 0.333333h; Stage #2: methyl iodide In tetrahydrofuran; hexane at 0℃; for 0.5h;	86%
Stage #1: methyl 2-(4-tert-butylphenyl)acetate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; Stage #2: methyl iodide In tetrahydrofuran at -78℃; for 2h; Further stages.;
With lithium hexamethyldisilazane In tetrahydrofuran; hexane; water; ethyl acetate	2.65 g (53%)

: 3549-23-3
methyl 2-(4-tert-butylphenyl)acetate

: 2-(4-(tert-butyl)phenyl)acetohydrazide

Conditions

Conditions	Yield
With hydrazine hydrate In ethanol Reflux;	88%
With hydrazine hydrate In methanol at 50℃; for 2h;

Raw Materials

67-56-1

Downstream Products

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Specification

The Benzeneacetic acid,4-(1,1-dimethylethyl)-, methyl ester, with the CAS registry number 3549-23-3, is also known as Methyl p-tert-butylphenylacetate. It belongs to the product categories of Aromatic Esters; ester Flavor; Alphabetical Listings; Flavors and Fragrances; M-N. Its EINECS number is 222-602-4. This chemical's molecular formula is C₁₃H₁₈O₂ and formula weight is 206.28. What's more, its IUPAC name is methyl 2-(4-tert-butylphenyl)acetate.

Physical properties of Benzeneacetic acid,4-(1,1-dimethylethyl)-, methyl ester are: (1)ACD/LogP: 3.65; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 352.58; (4)ACD/KOC (pH 5.5): 2317.02; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 26.3 Å²; (9)Index of Refraction: 1.491; (10)Molar Refractivity: 60.59 cm³; (11)Molar Volume: 208.9 cm³; (12)Surface Tension: 31.8 dyne/cm; (13)Density: 0.987 g/cm³; (14)Flash Point: 98.7 °C; (15)Enthalpy of Vaporization: 50.63 kJ/mol; (16)Boiling Point: 268.2 °C at 760 mmHg; (17)Vapour Pressure: 0.00778 mmHg at 25°C.

Uses of Benzeneacetic acid,4-(1,1-dimethylethyl)-, methyl ester: it can be used to produce 4-tert-butyl-phenethyl alcohol which is a reduction reaction. It will need reagent LiAlH₄ and solvent diethyl ether. The reaction time is 30 min by heating. The yield is about 87%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CC(=O)OC
(2)InChI: InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
(3)InChIKey: HXVTYMWVMVKVTF-UHFFFAOYSA-N