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CAS No.: | 3549-23-3 |
---|---|
Name: | Methyl p-tert-butylphenylacetate |
Article Data: | 9 |
Molecular Structure: | |
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 |
methanol
carbon monoxide
4-(1,1-dimethylethyl)-benzenemethanamine
methyl 2-(4-tert-butylphenyl)acetate
Conditions | Yield |
---|---|
With tris-(dibenzylideneacetone)dipalladium(0); carbonic acid dimethyl ester; 1,4-di(diphenylphosphino)-butane at 140℃; for 24h; Inert atmosphere; | 74% |
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid Hydrolysis; Esterification; |
4-tert-butylbenzyl chloride
methyl 2-(4-tert-butylphenyl)acetate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: H2O / methanol 2: p-TsOH*H2O View Scheme |
Conditions | Yield |
---|---|
With sulfuric acid In methanol for 5h; Reflux; | |
With thionyl chloride at 60℃; for 0.5h; Cooling with ice; |
methyl 2-(4-tert-butylphenyl)acetate
4-t-butylphenylacetic acid
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 |
methyl 2-(4-tert-butylphenyl)acetate
4-t-butylphenylacetic acid
Conditions | Yield |
---|---|
With sulfuric acid In methanol; water | 99% |
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% |
methyl 2-(4-tert-butylphenyl)acetate
ethylmagnesium bromide
1-(4-(tert-butyl)benzyl)cyclopropanol
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; |
methyl 2-(4-tert-butylphenyl)acetate
methyl iodide
(+/-)-2-(4-tert-butylphenyl)propionic acid methyl ester
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%) |
methyl 2-(4-tert-butylphenyl)acetate
Conditions | Yield |
---|---|
With hydrazine hydrate In ethanol Reflux; | 88% |
With hydrazine hydrate In methanol at 50℃; for 2h; |
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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