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Methyl (S)-3-hydroxyisobutanoate
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Name

Methyl (S)-3-hydroxyisobutanoate

 EINECS N/A
CAS No. 80657-57-4 Density 1.051 g/cm3
PSA 46.53000 LogP -0.21220
Solubility Insoluble in water. Soluble in methanol. Melting Point N/A
Formula C5H10O3 Boiling Point 175.048 °C at 760 mmHg
Molecular Weight 118.133 Flash Point 81.111 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-36-24/25 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 80657-57-4 (METHYL (S)-(+)-3-HYDROXY-2-METHYLPROPIONATE) Hazard Symbols Xn
Synonyms

(S)-3-Hydroxy-2-methylpropanoic acid methyl ester;(2S)-3-Hydroxy-2-methylpropionic acid methyl ester;(+)-Methyl b-hydroxyisobutyrate;(S)-3-Hydroxy-2-methylpropionic acid methyl ester;Methyl (2S)-3-hydroxy-2-methylpropionate;Methyl (S)-b-hydroxyisobutyrate;Methyl(S)-3-hydroxy-2-methylpropionate;Methyl (2S)-3-hydroxy-2-methylpropanoate;

Article Data 35

Methyl (S)-3-hydroxyisobutanoate Synthetic route

15484-46-5

methyl 2-hydroxymethylacrylate

80657-57-4

3-hydroxy-(2S)-methylpropionate

Conditions
ConditionsYield
With diisopropyl{1-[(S)-3,5-dioxa-4-phospha-cyclohepta(2,1-a;3,4-a')dinaphthalen-4-yl]-3-methyl-2-indolyl}phosphine; bis(norbornadiene)rhodium(l)tetrafluoroborate; hydrogen In dichloromethane at -40℃; under 15001.5 Torr; for 15h; Reactivity; Pressure; Temperature; Concentration; Inert atmosphere; optical yield given as %ee; enantioselective reaction;87%
With N-methyl-N-{(S)-1-[2-(diphenylphosphino)phenyl]ethyl}-(S)-1,10-bi-2-naphthylphosphoramidite; bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; hydrogen In dichloromethane at 20℃; under 7500.75 Torr; for 24h; optical yield given as %ee;
With BF4(1-)*C8H10Rh(1+)*C17H27NO2P2; hydrogen In dichloromethane at 25℃; under 750.075 Torr; for 1.5h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;
73295-10-0

(S)-3-acetoxy-2-methyl-propionic acid methyl ester

80657-57-4

3-hydroxy-(2S)-methylpropionate

Conditions
ConditionsYield
With potassium carbonate In methanol at 5 - 10℃; for 1h;75%
With potassium carbonate In methanol at 0 - 5℃;75%
186581-53-3, 908094-01-9

diazomethane

1910-47-0, 2068-83-9, 26543-05-5, 44520-17-4

3-hydroxyisobutyric acid

A

80657-57-4

3-hydroxy-(2S)-methylpropionate

B

72657-23-9

methyl (R)-3-hydroxy-2-methylpropionate

Conditions
ConditionsYield
In diethyl ether Yield given. Yields of byproduct given. Title compound not separated from byproducts;
186581-53-3, 908094-01-9

diazomethane

26543-05-5

(S)-(+)-3-hydroxy-2-methyl-propanoic acid

80657-57-4

3-hydroxy-(2S)-methylpropionate

Conditions
ConditionsYield
In diethyl ether
In diethyl ether 1.)0 deg C, 2 h, 2.)r.t., overnight; Yield given;
64809-29-6

methyl 3-hydroxy-2-methylpropanoate

80657-57-4

3-hydroxy-(2S)-methylpropionate

arctiopicrin

arctiopicrin

80657-57-4

3-hydroxy-(2S)-methylpropionate

Conditions
ConditionsYield
With sodium hydroxide und Behandeln der nach dem Ansaeuern erhaltenen Saeure mit Diazomethan in Aether;
15484-46-5

methyl 2-hydroxymethylacrylate

A

80657-57-4

3-hydroxy-(2S)-methylpropionate

B

72657-23-9

methyl (R)-3-hydroxy-2-methylpropionate

Conditions
ConditionsYield
With hydrogen; {(-)-1,2-bis(2R,5R)-2,5-dimethylphospholanobenzene(cyclooctadiene)rhodium(l)} triflate In methanol at 30℃; under 3000.3 Torr; Product distribution; Further Variations:; Catalysts;
With hydrogen; Ru(cod)(η3-methylallyl)2/(R)-SYNPHOS/HBF4 In methanol at 50℃; under 15001.5 Torr; for 23h; Title compound not separated from byproducts.;
With hydrogen; p-benzoquinone; [RuH(η6-cycloocta-1,3,5-triene)(S)-SYNPHOS]BF4 In methanol at 15℃; under 15001.5 Torr; for 23h; Title compound not separated from byproducts.;

C12H16O4

80657-57-4

3-hydroxy-(2S)-methylpropionate

Conditions
ConditionsYield
With 2,3-dicyano-5,6-dichloro-p-benzoquinone In dichloromethane; water at 0 - 20℃; for 2h;35 mg
64809-29-6

methyl 3-hydroxy-2-methylpropanoate

A

80657-57-4

3-hydroxy-(2S)-methylpropionate

B

72657-23-9

methyl (R)-3-hydroxy-2-methylpropionate

Conditions
ConditionsYield
With [Rh(dppb)(COD)]BF4; hydrogen In methanol at 20℃; under 45004.5 Torr; for 20h;
With capillary column subsequently coated with 1) Co(d-Cam)1/2(bdc)1/2(tmdpy) (d-Cam=d-camphoric acid,bdc=1,4-benzenedicarboxylic acid, tmdpy=4,4’-trimethylenedipyridine), 2) peramylated β-cyclodextrin at 93℃; Reagent/catalyst; Resolution of racemate;
110-87-2

3,4-dihydro-2H-pyran

80657-57-4

3-hydroxy-(2S)-methylpropionate

88557-53-3, 135910-72-4, 135910-76-8, 96895-76-0

methyl 2(S)-methyl-3-tetrahydropyranyloxypropanoate

Conditions
ConditionsYield
With pyridinium p-toluenesulfonate In dichloromethane at 25℃; for 3h;100%
With toluene-4-sulfonic acid In diethyl ether100%
With toluene-4-sulfonic acid In diethyl ether100%

Methyl (S)-3-hydroxyisobutanoate Specification

The Methyl (S)-(+)-3-Hydroxy-2-methylpropionate, with the CAS registry number 80657-57-4, has the systematic name and IUPAC name of methyl (2S)-3-hydroxy-2-methylpropanoate. It belongs to the following product categories: Building Blocks for Liquid Crystals; Chiral Building Blocks; Chiral Compounds (Building Blocks for Liquid Crystals); Esters (Chiral); Functional Materials; Synthetic Organic Chemistry. And the molecular formula of this chemical is C5H10O3.

The physical properties of Methyl (S)-(+)-3-Hydroxy-2-methylpropionate are as followings: (1)ACD/LogP: -0.41; (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: 46.53 Å2; (7)Index of Refraction: 1.42; (8)Molar Refractivity: 28.482 cm3; (9)Molar Volume: 112.434 cm3; (10)Polarizability: 11.291×10-24cm3; (11)Surface Tension: 33.218 dyne/cm; (12)Density: 1.051 g/cm3; (13)Flash Point: 81.111 °C; (14)Enthalpy of Vaporization: 47.893 kJ/mol; (15)Boiling Point: 175.048 °C at 760 mmHg; (16)Vapour Pressure: 0.361 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H](C)CO
(2)InChI: InChI=1/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
(3)InChIKey: ATCCIZURPPEVIZ-BYPYZUCNBZ

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