Name: (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxy-acetate
SKU: 111969-64-3

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Basic Information

Molecular Structure:
CAS No.:	111969-64-3
Name:	(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxy-acetate

Formula:	C₁₂H₂₂O₄
Molecular Weight:	230.304
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;
EINECS:	416-810-6
Density:	1.09 g/cm³
Melting Point:	76-78 °C
Boiling Point:	319.6 °C at 760 mmHg
Flash Point:	112.9 °C
Solubility:	400g/L
Hazard Symbols:	Xn,N
Risk Codes:	51/53-48/22-41
Safety:	61-36/39-26-22
PSA:	66.76000
LogP:	1.30110

Synthetic route

: C12H21O6S(1-)*Na(1+)

: 111969-64-3
L-menthol glyoxylate monohydrate

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

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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

111969-64-3

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Specification