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2-Methylcyclohexyl acetate

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Name

2-Methylcyclohexyl acetate

EINECS 227-231-1
CAS No. 5726-19-2 Density 0.95 g/cm3
PSA 26.30000 LogP 2.12820
Solubility 440mg/L at 20℃ Melting Point N/A
Formula C9H16O2 Boiling Point 191.7 °C at 760 mmHg
Molecular Weight 156.225 Flash Point 66.3 °C
Transport Information N/A Appearance clear liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5726-19-2 (2-Methylcyclohexyl acetate) Hazard Symbols N/A
Synonyms

Cyclohexanol,2-methyl-, acetate (6CI,7CI,8CI,9CI);o-Methylcyclohexyl acetate;NSC 109144;

Article Data 21

2-Methylcyclohexyl acetate Synthetic route

583-59-5

2-Methylcyclohexanol

108-24-7

acetic anhydride

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
With chloro-trimethyl-silane In acetonitrile for 2h;91%
583-59-5

2-Methylcyclohexanol

64-19-7

acetic acid

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
With toluene-4-sulfonic acid at 100 - 124℃; for 3h; Temperature;89.8%
With sulfuric acid at 100 - 110℃;
79-20-9

acetic acid methyl ester

583-59-5

2-Methylcyclohexanol

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
With 1,3-dicyclohexylimidazol-2-ylidene at 25℃; for 0.25h;67%
583-59-5

2-Methylcyclohexanol

141-78-6

ethyl acetate

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
With 1,3-dicyclohexylimidazol-2-ylidene at 25℃; for 0.25h;47%
7443-52-9

(+/-)-trans-2-methylcyclohexanol

108-24-7

acetic anhydride

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
acetate of dl-trans-1-methyl-cyclohexanol-(2);
acetate of l-trans-1-methyl-cyclohexanol-(2);
7443-70-1

cis-2-methylcyclohexanol

108-24-7

acetic anhydride

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
acetate of l-cis-1-methyl-cyclohexanol-(2);
108-24-7

acetic anhydride

dl-cis-1-methyl-cyclohexanol-(2)

dl-cis-1-methyl-cyclohexanol-(2)

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
acetate of dl-cis-1-methyl-cyclohexanol-(2);
75-36-5

acetyl chloride

sodium compound of 1-methyl-cyclohexanol-(2)

sodium compound of 1-methyl-cyclohexanol-(2)

5726-19-2

2-methylcyclohexyl acetate

108-22-5

Isopropenyl acetate

583-60-8

2-Methylcyclohexanone

A

583-59-5

2-Methylcyclohexanol

B

5726-19-2

2-methylcyclohexyl acetate

Conditions
ConditionsYield
With isopropyl alcohol; gadolinium(III) isopropoxide In tetrahydrofuran at 20℃; for 3h; Acetylation; reduction;
5726-19-2

2-methylcyclohexyl acetate

19043-03-9

(1R,2R)-(-)-trans-2-methylcyclohexanol

Conditions
ConditionsYield
enzymatic hydrolysis with Bovine Pancreatic Cholesterol Esterase, phosphate buffer, pH=7.1; Yield given;

2-Methylcyclohexyl acetate Specification

The 2-Methylcyclohexyl acetate with CAS registry number of 5726-19-2 is also known as Cyclohexanol,2-methyl-, 1-acetate. The IUPAC name and product name are the same. Its EINECS registry number is 227-231-1. In addition, the formula is C9H16O2 and the molecular weight is 156.22.

Physical properties about 2-Methylcyclohexyl acetate are: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 69.79; (6)ACD/BCF (pH 7.4): 69.79; (7)ACD/KOC (pH 5.5): 726.76; (8)ACD/KOC (pH 7.4): 726.76; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.444; (12)Molar Refractivity: 43.48 cm3; (13)Molar Volume: 163.4 cm3; (14)Surface Tension: 29.9 dyne/cm; (15)Density: 0.95 g/cm3; (16)Flash Point: 66.3 °C; (17)Enthalpy of Vaporization: 42.79 kJ/mol; (18)Boiling Point: 191.7 °C at 760 mmHg; (19)Vapour Pressure: 0.508 mmHg at 25 °C.

Preparation of 2-Methylcyclohexyl acetate: it is prepared by reaction of acetic acid anhydride with 2-methyl-cyclohexanol. The reaction needs reagent chlorotrimethylsilane and solvent acetonitrile for 2 hours. The yield is about 91 %.

2-Methylcyclohexyl acetate is prepared by reaction of acetic acid anhydride with 2-methyl-cyclohexanol.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1CCCCC1OC(=O)C
2. InChI: InChI=1S/C9H16O2/c1-7-5-3-4-6-9(7)11-8(2)10/h7,9H,3-6H2,1-2H3
3. InChIKey: AKIIJALHGMKJEJ-UHFFFAOYSA-N

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