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1487-49-6

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1487-49-6 Usage

General Description

Methyl 3-Hydroxybutyrate, also known as Methyl β-hydroxybutyrate, is a chemical compound that is classified as an organic ester derived from β-hydroxybutyric acid. It can also be considered as a derivative of Butanoic Acid. It is described as a colorless liquid with an acrid odor, and it poses fire and eye hazard. methyl 3-hydroxybutyrate is relatively less common, although it is sometimes used in the field of organic chemistry, particularly in the study of ketone bodies. Its molecular formula is C5H10O3, with a molar mass of approximately 118.13 g/mol.

Check Digit Verification of cas no

The CAS Registry Mumber 1487-49-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 1,4,8 and 7 respectively; the second part has 2 digits, 4 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 1487-49:
(6*1)+(5*4)+(4*8)+(3*7)+(2*4)+(1*9)=96
96 % 10 = 6
So 1487-49-6 is a valid CAS Registry Number.
InChI:InChI=1/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1

1487-49-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 16, 2017

Revision Date: Aug 16, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl 3-hydroxybutanoate

1.2 Other means of identification

Product number -
Other names Methyl 3-hydroxybutyrate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Flavouring Agent: FLAVOURING_AGENT
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:1487-49-6 SDS

1487-49-6Relevant articles and documents

Higashi et al.

, p. 1333 (1971)

Novel pyridinium based cobalt carbonyl ionic liquids: Synthesis, full characterization, crystal structure and application in catalysis

Deng, Fan-Guo,Hu, Bin,Sun, Wei,Chen, Jing,Xia, Chun-Gu

, p. 4262 - 4267 (2007)

Through an optimized synthetic strategy, a series of novel alkylpyridinium cobalt tetracarbonyl salts, [C1Py][Co(CO)4] (2a), [C 4Py][Co(CO)4] (2b) and [C16Py][Co(CO) 4] (2c) (CnPy = N-CnH2n+1- pyridinium), were successfully prepared in good yields, using a water-organic biphasic system. All the three compounds melt well below 100 °C and could be classified as ionic liquids. The compounds were fully characterized using IR, UV-Vis, 1H NMR, 13C NMR, ESI-MS and elemental analysis, and 2c was structurally characterized by X-ray single crystal analysis. Compound 2b has been found to be an efficient and reusable catalyst for the alkoxycarbonylation of propylene oxide without the aid of a base additive. The Royal Society of Chemistry.

Kinetics of the ring-opening carbonylation of ethyloxirane with hydrido tetracarbonyl cobalt

Kreisz, Jozsef,Ungvary, Ferenc,Sisak, Attila,Marko, Laszlo

, p. 89 - 97 (1991)

The rate of CO uptake in the reaction of HCo(CO)4 with ethyloxirane, which gives (3-hydroxypentanoyl)cobalt tetracarbonyl as the major product in an n-octane/methyl isobutyl ketone solvent mixture at 15 deg C, is first order with respect to HCo(CO)4 and e

Process intensification for substrate-coupled whole cell ketone reduction by in situ acetone removal

Schroer, Kirsten,Tacha, Eva,Luetz, Stephan

, p. 836 - 841 (2007)

Three different reactor configurations for in situ acetone removal in whole cell biotransformation processes with substrate-coupled cofactor regeneration were applied. The reduction of 2,5-hexanedione to the corresponding (2R,5R)-hexanediol was catalyzed by recombinant Escherichia coli cells expressing an alcohol dehydrogenase from Lactobacillus brevis. The reaction was carried out in a substrate-coupled cofactor regeneration approach using 2-propanol as redox equivalent for intracellular cofactor regeneration. In contrast to a process without acetone removal, where 54% yield could be reached, the yield was increased to >90% when a pervaporation system was applied or when acetone was removed by sparging air through the reaction mixture. In a third system, conversion was driven using a biphasic system to extract acetone continuously from the biocatalyst containing aqueous phase and to allow high concentrations of the hydrophobic substrate 1-phenyl-2-propanone. When methyl tert-butyl ether was applied as the non-aqueous phase, only 24% yield was achieved. When the ionic liquid 1-butyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)amide was applied as the non-aqueous phase, >95% yield was reached as a result of the preferential partitioning behaviour of acetone over 2-propanol into the ionic liquid.

HYDROGEN PRESSURE DEPENDENCE OF THE ASYMMETRIC HYDROGENATION OF METHYL ACETOACETATE WITH MODIFIED NICKEL/SiO2 CATALYST

Nitta, Yuriko,Sekine, Fumimaro,Sasaki, Jun,Imanaka, Toshinobu,Teranishi, Shiichiro

, p. 541 - 542 (1981)

The optical yield of methyl 3-hydroxybutyrate in the asymmetric hydrogenation of methyl acetoacetate with tartaric acid-modified Ni/SiO2 catalyst decreased linearly with an increase in the hydrogen pressure up to 10 kg/cm2 in contraast to the data under higher hydrogen pressures.

Novel solid state reduction of organic functional groups on solid support (Merrifield's resin)

Chandrasekhar,Raza, Abbas,Padmaja

, p. 1061 - 1062 (1999)

Reduction of organic functional groups viz. aldehydes, ketones, esters and epoxides is achieved on solid support in solid state for the first time using NaBH4 and LiAlH4 under solvent free conditions.

The Enantioface-differentiating (Asymmetric) Hydrogenation of the C=O Double Bond with Modified Raney Nickel. XXXIV. The Adsorption Mode of 2-Hydroxy Acid on Raney Nickel

Harada, Tadao

, p. 1019 - 1022 (1980)

The adsorbed species of the modyfying reagent and the surface states of the catalyst caused by the modification of a Raney nickel with 2-hydroxy acid at various pH regions were investigated.The adsorption mode of 2-hydroxy acid was proposed in each modifying-pH region; that is, (1) in a pH region intrinsic to the solution of the free 2-hydroxy acid, nickel salt of 2-hydroxy acid was adsorbed on the catalyst surface corroded by the acid; (2) under weakly acidic conditions, nickel salt and sodium salt of 2-hydroxy acid were adsorbed on the catalyst surface partially corroded by the acid; (3) under neutral conditions, the sodium salt was adsorbed on the surface of the fresh Raney nickel, and (4) under strongly basic conditions, the sodium salt and NaOH were adsorbed on the surface of the fresh Raney nickel.

Ninomiya

, p. 2551,2552 (1972)

Kinetic study of the asymmetric hydrogenation of methyl acetoacetate in the presence of a ruthenium binaphthophosphepine complex

Oechsner, Eva,Etzold, Bastian,Junge, Kathrin,Beller, Matthias,Wasserscheid, Peter

, p. 235 - 245 (2009)

The asymmetric hydrogenation of methyl acetoacetate (MAA) in methanol using dibromobis{( S)-4-phenyl-4,5-dihydro-3H-dinaphtho[2,1-c: 1′,2′-e] phosphepine}-ruthenium was studied in detail. For the determination of the reaction network, data from kinetic experiments were compared to different possible reaction networks using the kinetic software Presto Kinetics. The simulation was optimised to describe the reaction accurately with a minimal set of process parameters and reaction equations. For the best model the reaction orders, collision factors and activation energy of all reaction steps were determined. Additionally, the influence of reaction temperature and hydrogen pressure on the enantiomeric excess (ee) of the reaction was studied. It was found that high reaction temperatures and high hydrogen pressures result in increasing enantioselectivities.

Ni and Pd mediate asymmetric organoboron synthesis with ester functionality at the β-position

Lillo, Vanesa,Geier, Michael J.,Westcott, Stephen A.,Fernandez, Elena

, p. 4674 - 4676 (2009)

Catalytic systems based on Ni and Pd complexes modified with chiral P-P ligands can be used in a convenient strategy for enantioselectively adding a boron unit to the β-position of α,β-unsaturated esters.

Tatsumi

, p. 408 (1968)

Biomimetic ketone reduction by disulfide radical anion

Barata-Vallejo, Sebastian,Bobrowski, Krzysztof,Chatgilialoglu, Chryssostomos,Ferreri, Carla,Marciniak, Bronislaw,Skotnicki, Konrad

, (2021/09/13)

The conversion of ribonucleosides to 2′-deoxyribonucleosides is catalyzed by ribonucleoside reductase enzymes in nature. One of the key steps in this complex radical mechanism is the reduction of the 3′-ketodeoxynucleotide by a pair of cysteine residues, providing the electrons via a disulfide radical anion (RSSR??) in the active site of the enzyme. In the present study, the bioinspired conversion of ketones to corresponding alcohols was achieved by the intermediacy of disulfide radical anion of cysteine (CysSSCys)?? in water. High concentration of cysteine and pH 10.6 are necessary for high-yielding reactions. The photoinitiated radical chain reaction includes the one-electron reduction of carbonyl moiety by disulfide radical anion, protonation of the resulting ketyl radical anion by water, and H-atom abstraction from CysSH. The (CysSSCys)?? transient species generated by ionizing radiation in aqueous solutions allowed the measurement of kinetic data with ketones by pulse radiolysis. By measuring the rate of the decay of (CysSSCys)?? at λmax = 420 nm at various concentrations of ketones, we found the rate constants of three cyclic ketones to be in the range of 104–105 M?1s?1 at ~22?C.

On the origin of nitrogen-containing promoters in the cobalt-catalyzed methoxycarbonylation of epoxides

He, Jianghua,He, Lin,Li, Zhen,Liu, Jianhua,Liu, Mengli,Wang, Fang,Xia, Chungu,Yun, Dong,Zeng, Bo

, (2021/07/26)

The detailed promotion mechanism of nitrogenous compounds in the cobalt-catalyzed methoxycarbonylation of epoxides has not been studied to date. Herein, we present the intrinsic correlation between nitrogenous promoters and activity and selectivity in the alkoxycarbonylation of epoxides by a comprehensive in situ IR spectroscopy and DFT studies. In situ IR spectroscopy confirmed the acid-base neutralization of the nitrogenous promoters and HCo(CO)4, resulting in reduction of the acidity of the catalyst. With the reduced acid-derived activity for formation of ethers as by-products, the selectivity of desired esters was increased. DFT calculations showed that a nitrogenous base could facilitate the methanolysis of cobalt-acyl species with lowered activation energy, which is considered to be the rate-determining step in the catalytic cycle. As a result, the reaction activity towards carbonylation was also improved by nitrogenous promoters. The present studies will provide new insights to the long-term confusing problems in epoxides carbonylation.

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