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Isopropylcyclohexane

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Name

Isopropylcyclohexane

EINECS 211-792-4
CAS No. 696-29-7 Density 0.796 g/cm3
PSA 0.00000 LogP 3.22270
Solubility N/A Melting Point N/A
Formula C9H18 Boiling Point 151.9 °C at 760 mmHg
Molecular Weight 126.242 Flash Point 35.6 °C
Transport Information UN 3295 3/PG 3 Appearance colorless clear liquid
Safety 62 Risk Codes 10-65
Molecular Structure Molecular Structure of 696-29-7 ((1-Methylethyl)cyclohexane) Hazard Symbols HarmfulXn
Synonyms

Cyclohexane,isopropyl- (6CI,8CI);(1-Methylethyl)cyclohexane;Isopropylcyclohexane;NSC73963;

Article Data 71

Isopropylcyclohexane Synthetic route

618-45-1

3-isopropylhydroxybenzene

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In dodecane at 200℃; under 15001.5 Torr; for 2h;99.9%
99-89-8

4-Isopropylphenol

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In dodecane at 200℃; under 15001.5 Torr; for 2h;98.2%
4132-48-3

1-methoxy-4-(1-methylethyl)benzene

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 16501.7 Torr; for 3h;A 90%
B 6%
98-82-8

Isopropylbenzene

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 60℃; under 37503.8 Torr; for 6h; Autoclave;89.4%
With Ti8O8(14+)*6C8H4O4(2-)*4O(2-)*3.3Li(1+)*0.7Co(2+)*0.7C4H8O*0.7H(1-); hydrogen In neat (no solvent) at 120℃; under 37503.8 Torr; for 18h;85%
With nickel(II) oxide; hydrogen; palladium In hexane at 130℃; under 37503.8 Torr; for 24h;84%
99-89-8

4-Isopropylphenol

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 13501.4 Torr; for 2h;A 83%
B 8%
108-23-6

isopropyl chloroformate

110-83-8

cyclohexene

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With triethylsilane In dichloromethane at 20℃; for 1h; Alkylation; Friedel-Crafts alkylation;82%
With triethylsilane; triethyl aluminum sesquichloride In dichloromethane at -15 - 20℃; for 2h;82%
4132-79-0

4-isopropyl-phenetole

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 16501.7 Torr; for 3h;A 82%
B 5%
618-45-1

3-isopropylhydroxybenzene

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 13501.4 Torr; for 2h;A 81%
B 10%
88-69-7

2-(1-methylethyl)phenol

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 13501.4 Torr; for 2h;A 70%
B 14%
28530-37-2

1-butoxy-4-isopropylbenzene

A

98-82-8

Isopropylbenzene

B

696-29-7

(1-methylethyl)-cyclohexane

Conditions
ConditionsYield
With hydrogen In water at 270℃; under 16501.7 Torr; for 3h;A 70%
B 5%

Isopropylcyclohexane Specification

The CAS register number of Isopropylcyclohexane is 696-29-7. It also can be called as Cyclohexane,(1-methylethyl)- and the IUPAC name about this chemical is propan-2-ylcyclohexane. The molecular formula about this chemical is C9H18 and the molecular weight is 126.24. This chemical is flammable. It is harmful and it may cause lung damage if swallowed. If swallowed, please do not induce vomitting, seek medical advice immediately and show this container or label.

Physical properties about Isopropylcyclohexane are: (1)ACD/LogP: 4.76; (2)ACD/LogD (pH 5.5): 4.76; (3)ACD/LogD (pH 7.4): 4.76; (4)ACD/BCF (pH 5.5): 2426.3; (5)ACD/BCF (pH 7.4): 2426.3; (6)ACD/KOC (pH 5.5): 9215.92; (7)ACD/KOC (pH 7.4): 9215.92; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.436; (10)Molar Refractivity: 41.53 cm3; (11)Molar Volume: 158.5 cm3; (12)Polarizability: 16.46x10-24cm3; (13)Surface Tension: 25.6 dyne/cm; (14)Flash Point: 35.6 °C; (15)Enthalpy of Vaporization: 37.27 kJ/mol; (16)Boiling Point: 151.9 °C at 760 mmHg; (17)Vapour Pressure: 4.59 mmHg at 25°C.

Preparation: this chemical can be prepared by carbonochloridic acid isopropyl ester and cyclohexene. This reaction is a kind of Alkylation//Friedel-Crafts alkylation. This reaction will need reagent Et3Al2Cl3, Et3SiH and solvent CH2Cl2. The reaction time is 1 hour(s) with reaction temperature of 20 °C. The yield is about 82%.

Uses of Isopropylcyclohexane: it can be used to produce (1-Isopropylcyclohexyl)methanol and ethane-1,2-diol with methanol at heating or irradiation. This reaction will need reagent Hg with reaction time of 2 day(s). The yield is about 52%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)C1CCCCC1
(2)InChI: InChI=1/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
(3)InChIKey: GWESVXSMPKAFAS-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
(5)Std. InChIKey: GWESVXSMPKAFAS-UHFFFAOYSA-N

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