CAS No.162096-54-0,4-(CYCLOPROPYL CARBONYL)-A,A-DIMETHYLPHENYL ACETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162096-54-0
Name:	4-(CYCLOPROPYL CARBONYL)-A,A-DIMETHYLPHENYL ACETIC ACID
Article Data:	7

Formula:	C₁₄H₁₆O₃
Molecular Weight:	232.279
Synonyms:	4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid;
Density:	1.213 g/cm³
Boiling Point:	399.255 °C at 760 mmHg
Flash Point:	209.424 °C
PSA:	54.37000
LogP:	2.64150

Synthetic route

: 169280-24-4
2-(4-(1-Oxo-1-cyclopropanyl)-phenyl)-2-methyl propanyl acetate

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
With nitric acid; sodium nitrite In acetic acid at 48 - 50℃; for 2h;	90%
With nitric acid; sodium nitrite In water; acetic acid at 48 - 50℃; for 5.5h; Heating / reflux;	90%

: 169280-26-6
2-(4-(1-Oxo-1-cyclopropanyl)-phenyl)-2-methylpropanol

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
With ruthenium trichloride; sodium periodate In tetrachloromethane; water; acetonitrile at 20℃; for 1h;	90%
With sodium periodate; ruthenium trichloride In tetrachloromethane; acetonitrile at 20℃; for 1h;	90%
With nitric acid; sodium nitrite In acetic acid at 48 - 50℃; for 2h;	83%

: 169280-06-2
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionitrile

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol for 21h; Heating / reflux;	70%
With hydrogenchloride In sodium hydroxide; ethanol; dichloromethane	70%
With hydrogenchloride In sodium hydroxide; ethanol; dichloromethane	70%
With sodium hydroxide In ethanol for 21h; Heating / reflux;	70%

: 169280-22-2
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionamide

: 64-17-5
ethanol

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
With hydrogenchloride for 10h; Heating / reflux;

: 169280-22-2
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionamide

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
In ethanol

: 71-43-2
benzene

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: sulfuric acid / 20 °C 2.1: 1-methyl-pyrrolidin-2-one / 160 - 165 °C 3.1: aluminum (III) chloride / dichloromethane / 0 - 5 °C / Inert atmosphere 3.2: 0 °C / Inert atmosphere 4.1: sodium hydroxide; methanol / 2 h / 20 °C 5.1: potassium permanganate; acetic acid / water; acetone / 0 - 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: aluminum (III) chloride; propylene glycol / acetic acid methyl ester / 0 - 5 °C 2.1: aluminum (III) chloride / dichloromethane / 2.33 h / -5 - 0 °C 2.2: 5 h / 0 °C 3.1: methanol; sodium hydroxide / 4 h / 25 - 30 °C 4.1: water; acetic acid; potassium permanganate / acetone / 7 h / 25 - 45 °C View Scheme

: 18755-52-7
(2-acetoxy-1,1-dimethylethyl)benzene

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / dichloromethane / 0 - 5 °C / Inert atmosphere 1.2: 0 °C / Inert atmosphere 2.1: sodium hydroxide; methanol / 2 h / 20 °C 3.1: potassium permanganate; acetic acid / water; acetone / 0 - 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: aluminum (III) chloride / dichloromethane / 2.33 h / -5 - 0 °C 1.2: 5 h / 0 °C 2.1: methanol; sodium hydroxide / 4 h / 25 - 30 °C 3.1: water; acetic acid; potassium permanganate / acetone / 7 h / 25 - 45 °C View Scheme

: 515-40-2
neophyl chloride

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: 1-methyl-pyrrolidin-2-one / 160 - 165 °C 2.1: aluminum (III) chloride / dichloromethane / 0 - 5 °C / Inert atmosphere 2.2: 0 °C / Inert atmosphere 3.1: sodium hydroxide; methanol / 2 h / 20 °C 4.1: potassium permanganate; acetic acid / water; acetone / 0 - 20 °C View Scheme

: 169032-11-5
2-(4-(4-Chloro-1-oxo-butyl))-phenyl-2-methyl propanyl acetate

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: methanol; sodium hydroxide / 4 h / 25 - 30 °C 2: water; acetic acid; potassium permanganate / acetone / 7 h / 25 - 45 °C View Scheme

: 162096-54-0
2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

: 154477-54-0
2-[4-(4-Chloro-butyryl)-phenyl]-2-methyl-propionic acid, methyl ester

Conditions

Conditions	Yield
With hydrogenchloride; methanol at 40 - 45℃; for 7h;	95%

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Specification

The 4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid with its cas register number is 162096-54-0. It also can be called as Benzeneacetic acid,4-(cyclopropylcarbonyl)-a,a-dimethyl- and the Systematic name about this chemical is 2-[4-(cyclopropylcarbonyl)phenyl]-2-methylpropanoic acid.

Physical properties about 4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid are: (1)ACD/LogP: 2.03; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): -1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 54.37Å²; (12)Index of Refraction: 1.576; (13)Molar Refractivity: 63.432 cm³; (14)Molar Volume: 191.567 cm³; (15)Polarizability: 25.147x10^-24cm³; (16)Surface Tension: 50.086 dyne/cm; (17)Enthalpy of Vaporization: 68.542 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C(C(=O)O)(C)C)C2CC2
(2)InChI: InChI=1/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
(3)InChIKey: LOWWEULESZKQRF-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C14H16O3/c1-14(2,13(16)17)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
(5)Std. InChIKey: LOWWEULESZKQRF-UHFFFAOYSA-N