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4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid
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Name

4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid

 EINECS N/A
CAS No. 162096-54-0 Density 1.213 g/cm3
PSA 54.37000 LogP 2.64150
Solubility N/A Melting Point N/A
Formula C14H16O3 Boiling Point 399.255 °C at 760 mmHg
Molecular Weight 232.279 Flash Point 209.424 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 162096-54-0 (4-(CYCLOPROPYL CARBONYL)-A,A-DIMETHYLPHENYL ACETIC ACID) Hazard Symbols N/A
Synonyms

4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid;

Article Data 7

4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid 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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium hydroxide In ethanol for 21h; Heating / reflux;70%
With hydrogenchloride In sodium hydroxide; ethanol; dichloromethane70%
With hydrogenchloride In sodium hydroxide; ethanol; dichloromethane70%
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
ConditionsYield
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
ConditionsYield
In ethanol
71-43-2

benzene

162096-54-0

2-(4-cyclopropanecarbonyl-phenyl)-2-methyl-propionic acid

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

4-(Cyclopropylcarbonyl)-alpha,alpha-dimethylbenzeneacetic acid 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

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