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L-Menthyl glyoxylate hydrate

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Name

L-Menthyl glyoxylate hydrate

EINECS 416-810-6
CAS No. 111969-64-3 Density 1.09 g/cm3
PSA 66.76000 LogP 1.30110
Solubility 400g/L Melting Point 76-78 °C
Formula C12H22O4 Boiling Point 319.6 °C at 760 mmHg
Molecular Weight 230.304 Flash Point 112.9 °C
Transport Information N/A Appearance N/A
Safety 61-36/39-26-22 Risk Codes 51/53-48/22-41
Molecular Structure Molecular Structure of 111969-64-3 ((1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxy-acetate) Hazard Symbols HarmfulXn,DangerousN
Synonyms

Aceticacid, dihydroxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester (9CI);Acetic acid, dihydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-(1a,2b,5a)]-;2,2-Dihydroxyacetic acid, (-)-menthyl ester;

Article Data 6

L-Menthyl glyoxylate hydrate Synthetic route

C12H21O6S(1-)*Na(1+)

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
With formaldehyd; water In cyclohexane at 25℃; for 4h; pH=6.7 - 7.7;86%

C12H21O6S(1-)*Na(1+)

A

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-bis((1R,2S,5R)-2-isopropyl-5-methylcyclohexyloxy)acetate

B

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
With formaldehyd; water In cyclohexane at 20℃; for 16h; pH=6.7 - 7.7;A 10%
B 70%
81529-62-6

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-chloro-2-oxoacetate

A

26315-61-7

L-menthyl glyoxylate

B

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
With tri-n-butyl-tin hydride; tetrakis(triphenylphosphine) palladium(0) 1.) PhH, r.t., 2 h, 2.) PhH, CH2Cl2, reflux, 1 h; Title compound not separated from byproducts;
81529-62-6

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-chloro-2-oxoacetate

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
With water; tri-n-butyl-tin hydride; tetrakis(triphenylphosphine) palladium(0) 1.) PhH, r.t., 2 h; PhH, CH2Cl2, reflux, 1 h; Multistep reaction;
2216-51-5

(-)-menthol

l-α.α'-diphenyl-succinic acid

l-α.α'-diphenyl-succinic acid

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: CHCl3 / 2 h / Ambient temperature
2: Bu3SnH / Pd(Ph3P)4 / 1.) PhH, r.t., 2 h, 2.) PhH, CH2Cl2, reflux, 1 h
View Scheme
Multi-step reaction with 2 steps
1: CHCl3 / 2 h / Ambient temperature
2: 1.) Bu3SnH, 2.) H2O / 1.) Pd(Ph3P)4 / 1.) PhH, r.t., 2 h; PhH, CH2Cl2, reflux, 1 h
View Scheme
2216-51-5

(-)-menthol

A

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-bis(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-bis((1R,2S,5R)-2-isopropyl-5-methylcyclohexyloxy)acetate

B

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sulfuric acid / cyclohexane / 5 h / Reflux
2: sodium hydrogensulfite / cyclohexane; water / 8 h / 25 - 30 °C / pH 4.5 - 5.5
3: formaldehyd; water / cyclohexane / 16 h / 20 °C / pH 6.7 - 7.7
View Scheme
2216-51-5

(-)-menthol

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sulfuric acid / cyclohexane / 5 h / Reflux
2: sodium hydrogensulfite / cyclohexane; water / 8 h / 25 - 30 °C / pH 4.5 - 5.5
3: formaldehyd; water / cyclohexane / 4 h / 25 °C / pH 6.7 - 7.7
View Scheme
Multi-step reaction with 3 steps
1: sulfuric acid / cyclohexane / 4 h / 79 - 80 °C
2: sodium hydrogensulfite; sodium carbonate / water / 1.5 h / 50 °C / pH 4.7 - 5.4
3: water; formaldehyd; sodium carbonate / 0.5 h / 20 °C
View Scheme
Multi-step reaction with 3 steps
1: sulfuric acid / cyclohexane / Reflux
2: sodium carbonate / -75 - 80 °C / pH 4 - 5
3: acetaldehyde / cyclohexane / 2.5 h / 0 - 40 °C
View Scheme
26315-61-7

L-menthyl glyoxylate

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydrogensulfite / cyclohexane; water / 8 h / 25 - 30 °C / pH 4.5 - 5.5
2: formaldehyd; water / cyclohexane / 4 h / 25 °C / pH 6.7 - 7.7
View Scheme

C12H21O6S(1-)*Na(1+)

111969-64-3

L-menthol glyoxylate monohydrate

Conditions
ConditionsYield
With formaldehyd; water; sodium carbonate at 20℃; for 0.5h;

C12H21O6S(1-)*Na(1+)

A

111969-64-3

L-menthol glyoxylate monohydrate

B

918-04-7

potassium 1-hydroxyethane-1-sulfonate

Conditions
ConditionsYield
With acetaldehyde In cyclohexane at 0 - 40℃; for 2.5h;

L-Menthyl glyoxylate hydrate Specification

The L-Menthyl glyoxylate hydrate, with the CAS registry number 111969-64-3, is also known as (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxy-acetate and L-MGH. Its EINECS registry number is 416-810-6. This chemical's molecular formula is C12H22O4 and molecular weight is 230.30. What's more, its systematic name is called (1S,2R,5S)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxyacetate.

Physical properties about L-Menthyl glyoxylate hydrate are: (1) ACD/LogP: 2.23; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.23; (4) ACD/LogD (pH 7.4): 2.23; (5) ACD/BCF (pH 5.5): 29.11; (6) ACD/BCF (pH 7.4): 29.1; (7) ACD/KOC (pH 5.5): 388.66; (8) ACD/KOC (pH 7.4): 388.5; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 44.76 Å2; (13) Index of Refraction: 1.487; (14) Molar Refractivity: 60.37 cm3; (15) Molar Volume: 209.5 cm3; (16) Surface Tension: 41 dyne/cm; (17) Density: 1.09 g/cm3; (18) Flash Point: 112.9 °C; (19) Enthalpy of Vaporization: 65.05 kJ/mol; (20) Boiling Point: 319.6 °C at 760 mmHg; (21) Vapour Pressure: 2.74E-05 mmHg at 25 °C; (22) Melting Point: 76-78 °C.

When you are dealing with this chemical, you should be very careful. This chemical is harmful and may cause serious damage to health by prolonged exposure if swallowed. And it risk of serious damage to eyes. In addition, this chemical may present an immediate or delayed danger to one or more components of the environment. It may cause long-term adverse effects in the aquatic environment and toxic to aquatic organisms. Therefore, it should not breathe dust and avoid releasing to the environment. Besides, you should wear suitable protective clothing, eye/face protection and in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@H]1[C@H](CC[C@@H](C1)C)C(C)C)C(O)O
(2) InChI: InChI=1/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m0/s1
(3) InChIKey: BWZMJRSMHQDFIT-AEJSXWLSBP

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