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Methyl (S)-(+)-3-hydroxybutyrate
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Name

Methyl (S)-(+)-3-hydroxybutyrate

 EINECS 258-628-8
CAS No. 53562-86-0 Density 1.05 g/cm3
PSA 46.53000 LogP -0.06970
Solubility Miscible with alcohol. Immiscible with water. Melting Point N/A
Formula C5H10O3 Boiling Point 161.9 °C at 760 mmHg
Molecular Weight 118.133 Flash Point 71.7 °C
Transport Information N/A Appearance clear colorless liquid
Safety 23-24/25 Risk Codes 38-41
Molecular Structure Molecular Structure of 53562-86-0 (Methyl (S)-(+)-3-hydroxybutyrate) Hazard Symbols 38-41:;
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;

Article Data 160

Methyl (S)-(+)-3-hydroxybutyrate Synthetic route

105-45-3

acetoacetic acid methyl ester

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

Conditions
ConditionsYield
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%
105-45-3

acetoacetic acid methyl ester

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

3976-69-0

Methyl (R)-3-hydroxybutyrate

Conditions
ConditionsYield
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%
105-45-3

acetoacetic acid methyl ester

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

3976-69-0

Methyl (R)-3-hydroxybutyrate

C

29267-46-7

3,3-bismethoxybutyric acid methyl ester

Conditions
ConditionsYield
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%
105-45-3

acetoacetic acid methyl ester

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

29267-46-7

3,3-bismethoxybutyric acid methyl ester

Conditions
ConditionsYield
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%
67-56-1

methanol

1033766-73-2

perennisaponin E

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

121340-61-2

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
ConditionsYield
With sodium methylate at 20℃; for 3h;A n/a
B 92.3%
67-56-1

methanol

1033766-74-3

perennisaponin F

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

121340-61-2

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
ConditionsYield
With sodium methylate at 20℃; for 3h;A n/a
B 88.8%
67-56-1

methanol

1033766-71-0

perennisaponin C

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

besysaponin C12

Conditions
ConditionsYield
With sodium methylate at 20℃; for 3h;A n/a
B 88.5%
67-56-1

methanol

1033766-70-9

perennisaponin B

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

polygalacic acid 28-O-α-L-rhamnopyranosyl(1->3)-β-D-xylopyranosyl(1->4)-α-L-rhamnopyranosyl(1->2)-β-D-fucopyranoside

Conditions
ConditionsYield
With sodium methylate at 20℃; for 3h;A n/a
B 88.4%
67-56-1

methanol

1033766-72-1

perennisaponin D

A

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

B

121340-61-2

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
ConditionsYield
With sodium methylate at 20℃; for 3h;A n/a
B 88.4%
67-56-1

methanol

201230-82-2

carbon monoxide

16088-62-3

(S)-Propylene oxide

53562-86-0

(S)-3-hydroxybutyric acid methyl ester

Conditions
ConditionsYield
dicobalt octacarbonyl at 20℃; under 760.051 Torr; for 24h;88%

Methyl (S)-(+)-3-hydroxybutyrate Specification

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

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