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Cas Database

Name	Methyl cyclohexylphenylglycolate	EINECS	233-862-3
CAS No.	10399-13-0	Density	1.13 g/cm³
PSA	46.53000	LogP	2.62750
Solubility	N/A	Melting Point	40 °C
Formula	C₁₅H₂₀O₃	Boiling Point	373.4 °C at 760 mmHg
Molecular Weight	248.322	Flash Point	152.9 °C
Transport Information	N/A	Appearance	Light yellow oil
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Cyclohexaneglycolicacid, a-phenyl-, methyl ester(6CI,7CI,8CI);Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate;Methyl a-cyclohexyl-a-phenylglycolate;Methyl a-cyclohexylmandelate;	Article Data	17

Methyl cyclohexylphenylglycolate Synthetic route

: 424792-59-6
methyl 2-(2'-cyclohexen-1'-yl)-2-hydroxy-2-phenylacetate

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol under 2625.26 Torr; for 10h;	69.1%
With triethylamine; palladium-carbon In methanol; hydrogen	64.8%
With hydrogen; triethylamine; palladium on activated charcoal In methanol at 40℃; under 11401.1 Torr; for 10h;	64.8%

: 108-85-0
1-bromocyclohexane

: 15206-55-0
methyl 2-oxo-2-phenylacetate

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
Stage #1: 1-bromocyclohexane With cyclohexyl chloride; iodine; magnesium In tetrahydrofuran at 25 - 75℃; for 2.5h; Stage #2: methyl 2-oxo-2-phenylacetate In tetrahydrofuran at 6 - 14℃; for 2h; Stage #3: With hydrogenchloride In water; toluene at 5 - 38℃;	58%
Stage #1: 1-bromocyclohexane With magnesium; iodine In diethyl ether at 20℃; Inert atmosphere; Reflux; Stage #2: methyl 2-oxo-2-phenylacetate In tetrahydrofuran; diethyl ether at 0 - 20℃; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; diethyl ether at 0℃;	57%
With magnesium In diethyl ether

: 15206-55-0
methyl 2-oxo-2-phenylacetate

: 931-50-0
cyclohexylmagnesium bromide

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
	49%

: 76-89-1
methyl benzilate

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With acetic acid; platinum Hydrogenation;

: 118527-44-9
methyl O-acetyl-α-cyclohexyl-α-phenylglycolate

A: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

B: 118527-47-2
Cyclohexyl-hydroxy-(4-hydroxy-phenyl)-acetic acid methyl ester

C: 118527-46-1
Hydroxy-(4-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

: 118527-45-0
Hydroxy-((1R,3R)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

: 118527-45-0
Hydroxy-((1R,3S)-3-hydroxy-cyclohexyl)-phenyl-acetic acid methyl ester

Conditions

Conditions	Yield
With diazomethane; potassium hydroxide; ethanol; dihydrogen peroxide; acetic anhydride Product distribution; Different molar ratio;

...Expand

: 108-85-0
1-bromocyclohexane

: 4358-87-6
(RS)-methyl mandelate

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With lithium diisopropyl amide

: 626-62-0
1-iodocyclohexane

: 4358-87-6
(RS)-methyl mandelate

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With lithium diisopropyl amide

: 4335-77-7, 20585-34-6, 20585-39-1, 50896-04-3
cyclohexylmandelic acid

: 74-88-4
methyl iodide

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With sodium hydrogencarbonate In N,N-dimethyl-formamide for 24h; Ambient temperature;

: 4358-87-6
(RS)-methyl mandelate

XC6H11: XC6H11

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃;

: 76-93-7
Benzilic acid

: 10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: H2, glacial AcOH / PtO2 / 28 h / 80 °C / 3102.9 Torr 2: NaHCO3 / dimethylformamide / 24 h / Ambient temperature View Scheme

Methyl cyclohexylphenylglycolate Specification

The Methyl cyclohexylphenylglycolate with cas registry number of 10399-13-0 is also known as Methyl 2-cyclohexyl-2-hydroxyphenylacetate. Its systematic name is called methyl cyclohexyl(hydroxy)phenylacetate. And its IUPAC name is also called methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate. This chemical belongs to the categorie of various intermediates; intermediates with EINECS registry number of 233-862-3. Its appearance is light yellow oil.

Physical properties about this chemical are: (1)ACD/LogP: 3.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 192.92; (6)ACD/BCF (pH 7.4): 192.92; (7)ACD/KOC (pH 5.5): 1504.81; (8)ACD/KOC (pH 7.4): 1504.79; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 68.98 cm³; (15)Molar Volume: 219.6 cm³; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.13 g/cm³; (18)Flash Point: 152.9 °C; (19)Enthalpy of Vaporization: 65.48 kJ/mol; (20)Boiling Point: 373.4 °C at 760 mmHg; (21)Vapour Pressure: 3.08E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(O)(c1ccccc1)C2CCCCC2;
(2)InChI: InChI=1/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3;
(3)InChIKey: SPTZOODMHSABLY-UHFFFAOYAO

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