-
Name
Methyl cyclohexylphenylglycolate
- EINECS 233-862-3
- CAS No. 10399-13-0
- Article Data17
- CAS DataBase
- Density 1.13 g/cm3
- Solubility
- 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
- Appearance Light yellow oil
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Cyclohexaneglycolicacid, a-phenyl-, methyl ester(6CI,7CI,8CI);Methyl 2-hydroxy-2-cyclohexyl-2-phenylacetate;Methyl a-cyclohexyl-a-phenylglycolate;Methyl a-cyclohexylmandelate;
- PSA 46.53000
- LogP 2.62750
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 | 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 | 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 | Yield |
|---|---|
| 49% |
-
-
76-89-1
methyl benzilate
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| 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 | Yield |
|---|---|
| With diazomethane; potassium hydroxide; ethanol; dihydrogen peroxide; acetic anhydride Product distribution; Different molar ratio; |
-
-
108-85-0
1-bromocyclohexane
-
-
4358-87-6
(RS)-methyl mandelate
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| 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 | 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 | Yield |
|---|---|
| With sodium hydrogencarbonate In N,N-dimethyl-formamide for 24h; Ambient temperature; |
-
-
4358-87-6
(RS)-methyl mandelate
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| 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 | 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 |
-
-
15206-55-0
methyl 2-oxo-2-phenylacetate
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| palladium-carbon In methanol; hydrogen; cyclohexene |
-
-
108-85-0
1-bromocyclohexane
-
-
15206-55-0
methyl 2-oxo-2-phenylacetate
-
-
542-18-7
cyclohexyl chloride
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; iodine; magnesium In tetrahydrofuran; toluene | 58% (42% was by-product other than the objective product) |
-
-
4335-77-7, 20585-34-6, 20585-39-1, 50896-04-3
cyclohexylmandelic acid
-
-
18107-18-1
diazomethyl-trimethyl-silane
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| In methanol; hexane; dichloromethane | 13.7 mg |
-
-
4441-56-9
cyclohexylboronic acid
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: methanol; water / 2 h / 20 °C / Inert atmosphere 2: dichloromethane; water / 24 h / 25 °C / Inert atmosphere; Sealed tube; Irradiation 3: dichloromethane; methanol; hexane View Scheme |
-
-
446065-11-8
cyclohexyltrifluoro-λ4-borane potassium salt
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dichloromethane; water / 24 h / 25 °C / Inert atmosphere; Sealed tube; Irradiation 2: dichloromethane; methanol; hexane View Scheme |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
4335-77-7, 20585-34-6, 20585-39-1, 50896-04-3
cyclohexylmandelic acid
| Conditions | Yield |
|---|---|
| Stage #1: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate With methanol; water; sodium hydroxide for 2h; Reflux; Stage #2: With hydrogenchloride; water at 0℃; pH=3 - 4; | 77% |
| Stage #1: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate With sodium hydroxide In methanol; water at 65 - 75℃; for 3h; Stage #2: With hydrogenchloride at 60 - 70℃; pH=1; Stage #3: at 0 - 5℃; for 2h; | 44% |
| With sodium hydroxide | |
| With potassium hydroxide In ethanol at 20℃; |
-
-
15433-79-1
(5-dimethylaminomethyl-furan-2-yl)-methanol
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
| Conditions | Yield |
|---|---|
| With sodium methylate In cyclohexane for 24h; Heating; | 65% |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
158786-31-3
{5-[(Cyclohexyl-methyl-amino)-methyl]-furan-2-yl}-methanol
| Conditions | Yield |
|---|---|
| With sodium methylate In cyclohexane for 24h; Heating; | 65% |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
158786-33-5
{5-[(Isopropyl-methyl-amino)-methyl]-furan-2-yl}-methanol
| Conditions | Yield |
|---|---|
| With sodium methylate In cyclohexane for 24h; Heating; | 60% |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
60204-53-7
(4a,6a-dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-yl)-methanol
| Conditions | Yield |
|---|---|
| (i) Na, heptane, (ii) /BRN= 2699068/; Multistep reaction; |
-
-
64445-06-3
1-(2,2-dimethyl-1,3-dioxolan-4-ylmethyl)-4-piperidinol
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
91522-56-4
Cyclohexyl-hydroxy-phenyl-acetic acid 1-(2,2-dimethyl-[1,3]dioxolan-4-ylmethyl)-piperidin-4-yl ester
| Conditions | Yield |
|---|---|
| With sodium hydride 1.) oil, 80 deg C; Yield given. Multistep reaction; |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
91540-18-0
1-(1,3-dioxolan-2-ylmethyl)-4-piperidinol
-
-
91540-22-6
4-(α-cyclohexyl-α-phenylglycoloyloxy)-1-(1,3-dioxolan-2-ylmethyl)piperidine
| Conditions | Yield |
|---|---|
| With sodium hydride 1.) oil, 80 deg C, 2.) 3 h; Yield given. Multistep reaction; |
-
-
10399-13-0
methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
-
-
712-50-5
Cyclohexyl phenyl ketone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: KOH / ethanol / 20 °C 2: 94 percent / (NMe4)Co(III)Me2opba*2H2O*CH3CN; pivalaldehyde; O2 / acetonitrile / 3 h View Scheme | |
| Multi-step reaction with 2 steps 1: NaOH 2: 94 percent / O2, pivalaldehyde, (NMe4)*2H2O*CH3CN (L = ortho-phenylenebis(N'-methyloxamidate)) / acetonitrile / 2 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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