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CAS No.: | 53562-86-0 |
---|---|
Name: | Methyl (S)-(+)-3-hydroxybutyrate |
Article Data: | 160 |
Molecular Structure: | |
Formula: | C5H10O3 |
Molecular Weight: | 118.133 |
Synonyms: | (+)-(3S)-3-Hydroxybutanoic acid methylester;(3S)-3-Hydroxybutanoic acid methyl ester;(S)-3-Hydroxybutanoic acidmethyl ester;(S)-Methyl3-hydroxybutanoate;Methyl (+)-3-hydroxybutanoate;Methyl (S)-3-hydroxybutyrate; |
EINECS: | 258-628-8 |
Density: | 1.05 g/cm3 |
Boiling Point: | 161.9 °C at 760 mmHg |
Flash Point: | 71.7 °C |
Solubility: | Miscible with alcohol. Immiscible with water. |
Appearance: | clear colorless liquid |
Hazard Symbols: | 38-41:; |
Risk Codes: | 38-41 |
Safety: | 23-24/25 |
PSA: | 46.53000 |
LogP: | -0.06970 |
acetoacetic acid methyl ester
(S)-3-hydroxybutyric acid methyl ester
Conditions | Yield |
---|---|
With cat; hydrogen In methanol; dichloromethane at 25℃; under 77572.2 Torr; for 48h; | 100% |
With (S)-BiphempRuBr2; hydrogen In methanol at 80℃; under 7600 Torr; for 1h; | 100% |
With hydrogen; [RuCl2(Sax-4,4'-bis(3-diphenylphosphineestra...)(DMF)]n In methanol at 100℃; under 76000 Torr; for 1h; Catalytic hydrogenation; | 100% |
acetoacetic acid methyl ester
A
(S)-3-hydroxybutyric acid methyl ester
B
Methyl (R)-3-hydroxybutyrate
Conditions | Yield |
---|---|
With Ru2Cl4-(S)-(2,2'-bis(diphenylphosphino)-1,1'-binaphthyl)2*NEt3; hydrogen In methanol at 35℃; under 76000.1 Torr; for 48h; Title compound not separated from byproducts; | A 100% B n/a |
With <((R)-(1,1'-binaphthyl-2,2'-diyl)bis(diphenylphosphine))RuCl2>2NEt3; hydrogen In methanol at 35℃; under 76000.1 Torr; for 48h; Title compound not separated from byproducts; | A n/a B 100% |
With hydrogen; Ru(BICP)Br2 In methanol at 40 - 65℃; under 750.075 - 3750.38 Torr; | A n/a B 95% |
acetoacetic acid methyl ester
A
(S)-3-hydroxybutyric acid methyl ester
B
Methyl (R)-3-hydroxybutyrate
C
3,3-bismethoxybutyric acid methyl ester
Conditions | Yield |
---|---|
With hydrogen; {RuI((R)-2,2'-bis(diphenylphospino)-1,1'-binaphthyl)(p-cymene)}I In methanol at 30℃; under 76000 Torr; for 35h; Product distribution; other: catalysts, solvents, time, pressure, temperatures; | A 97% B n/a C 3% |
acetoacetic acid methyl ester
A
(S)-3-hydroxybutyric acid methyl ester
B
3,3-bismethoxybutyric acid methyl ester
Conditions | Yield |
---|---|
With hydrogen; {RuI((R)-2,2'-bis(diphenylphospino)-1,1'-binaphthyl)(p-cymene)}I In methanol at 30℃; under 76000 Torr; for 35h; | A 97% B 3% |
With hydrogen; {RuI((R)-2,2'-bis(diphenylphospino)-1,1'-binaphthyl)(p-cymene)}I In methanol at 30℃; for 35h; Product distribution; in an autoclave; enantioselectivity; other catalysts; | A 96% B 4% |
With hydrogen; {RuI((R)-2,2'-bis(diphenylphospino)-1,1'-binaphthyl)(p-cymene)}I In methanol at 30℃; for 35h; in an autoclave; | A 96% B 4% |
methanol
perennisaponin E
A
(S)-3-hydroxybutyric acid methyl ester
B
α-L-Rhamnopyranosyl(1->3)-2β,3β,16α,23-tetrahydroxyolean-12-en-28-saeure-28-O-α-L-rhamnopyranosyl(1->3)-β-D-xylopyranosyl(1->4)-α-L-rhamnopyranosyl(1->2)-β-D-fucopyranosid
Conditions | Yield |
---|---|
With sodium methylate at 20℃; for 3h; | A n/a B 92.3% |
methanol
perennisaponin F
A
(S)-3-hydroxybutyric acid methyl ester
B
α-L-Rhamnopyranosyl(1->3)-2β,3β,16α,23-tetrahydroxyolean-12-en-28-saeure-28-O-α-L-rhamnopyranosyl(1->3)-β-D-xylopyranosyl(1->4)-α-L-rhamnopyranosyl(1->2)-β-D-fucopyranosid
Conditions | Yield |
---|---|
With sodium methylate at 20℃; for 3h; | A n/a B 88.8% |
Conditions | Yield |
---|---|
With sodium methylate at 20℃; for 3h; | A n/a B 88.5% |
Conditions | Yield |
---|---|
With sodium methylate at 20℃; for 3h; | A n/a B 88.4% |
methanol
perennisaponin D
A
(S)-3-hydroxybutyric acid methyl ester
B
α-L-Rhamnopyranosyl(1->3)-2β,3β,16α,23-tetrahydroxyolean-12-en-28-saeure-28-O-α-L-rhamnopyranosyl(1->3)-β-D-xylopyranosyl(1->4)-α-L-rhamnopyranosyl(1->2)-β-D-fucopyranosid
Conditions | Yield |
---|---|
With sodium methylate at 20℃; for 3h; | A n/a B 88.4% |
methanol
carbon monoxide
(S)-Propylene oxide
(S)-3-hydroxybutyric acid methyl ester
Conditions | Yield |
---|---|
dicobalt octacarbonyl at 20℃; under 760.051 Torr; for 24h; | 88% |
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The IUPAC name of Methyl (S)-(+)-3-hydroxybutyrate is methyl (3S)-3-hydroxybutanoate. With the CAS registry number 53562-86-0, it is also named as Butanoic acid, 3-hydroxy-, methyl ester, (S)-. The product's categories are Alcohols, Hydroxy Esters and Derivatives; Chiral Compounds; Building Blocks for Liquid Crystals; Chiral Building Blocks; Chiral Compounds (Building Blocks for Liquid Crystals); Functional Materials; Simple Alcohols (Chiral); Synthetic Organic Chemistry; Chiral Building Blocks; Esters; Organic Building Blocks. It is clear colorless liquid which should be sealed in the container and stored at the temperature of 0-6°C.
The other characteristics of Methyl (S)-(+)-3-hydroxybutyrate can be summarized as: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.42; (8)Molar Refractivity: 28.48 cm3; (9)Molar Volume: 112.4 cm3; (10)Polarizability: 11.29×10-24 cm3; (11)Surface Tension: 33.2 dyne/cm; (12)Flash Point: 71.7 °C; (13)Enthalpy of Vaporization: 46.4 kJ/mol; (14)Boiling Point: 161.9 °C at 760 mmHg; (15)Vapour Pressure: 0.768 mmHg at 25°C; (16)Rotatable Bond Count: 3; (17)Exact Mass: 118.062994; (18)MonoIsotopic Mass: 118.062994; (19)Topological Polar Surface Area: 46.5; (20)Heavy Atom Count: 8; (21)Complexity: 79.7; (22)Defined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is irritating to skin and has risk of serious damage to the eyes. So people should not breathe vapour and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)C[C@@H](O)C
2. InChI:InChI=1/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
3. InChIKey:LDLDJEAVRNAEBW-BYPYZUCNBL
4. Std. InChI:InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
5. Std. InChIKey:LDLDJEAVRNAEBW-BYPYZUCNSA-N