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Ethyl 2-Carbethoxy-5-ketohexanoate is an organic compound that serves as an intermediate in the synthesis of various pharmaceutical compounds. It is characterized by its carbethoxy and ketohexanoate functional groups, which contribute to its reactivity and potential applications in the chemical and pharmaceutical industries.

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  • 4761-26-6 Structure
  • Basic information

    1. Product Name: Ethyl 2-Carbethoxy-5-ketohexanoate
    2. Synonyms: Ethyl 2-Carbethoxy-5-ketohexanoate;diethyl 2-(3-oxobutyl)malonate;diethyl 2-(3-oxobutyl)propanedioate
    3. CAS NO:4761-26-6
    4. Molecular Formula: C11H18O5
    5. Molecular Weight: 230.25762
    6. EINECS: N/A
    7. Product Categories: Aliphatics, Intermediates, Pharmaceuticals, Intermediates & Fine Chemicals
    8. Mol File: 4761-26-6.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 312.7°Cat760mmHg
    3. Flash Point: 134.3°C
    4. Appearance: /
    5. Density: 1.073g/cm3
    6. Vapor Pressure: 0.000521mmHg at 25°C
    7. Refractive Index: 1.439
    8. Storage Temp.: N/A
    9. Solubility: DCM
    10. CAS DataBase Reference: Ethyl 2-Carbethoxy-5-ketohexanoate(CAS DataBase Reference)
    11. NIST Chemistry Reference: Ethyl 2-Carbethoxy-5-ketohexanoate(4761-26-6)
    12. EPA Substance Registry System: Ethyl 2-Carbethoxy-5-ketohexanoate(4761-26-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 4761-26-6(Hazardous Substances Data)

4761-26-6 Usage

Uses

Used in Pharmaceutical Industry:
Ethyl 2-Carbethoxy-5-ketohexanoate is used as a key intermediate in the synthesis of γ-Hydroxy Phenylbutazone (H940070), a metabolite of Kebuzone (K155300). Kebuzone is an antirheumatic agent, which is utilized for the treatment of various rheumatic conditions, such as rheumatoid arthritis and osteoarthritis. The synthesis of Ethyl 2-Carbethoxy-5-ketohexanoate plays a crucial role in the production of these therapeutic agents, highlighting its importance in the pharmaceutical sector.

Check Digit Verification of cas no

The CAS Registry Mumber 4761-26-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,7,6 and 1 respectively; the second part has 2 digits, 2 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 4761-26:
(6*4)+(5*7)+(4*6)+(3*1)+(2*2)+(1*6)=96
96 % 10 = 6
So 4761-26-6 is a valid CAS Registry Number.
InChI:InChI=1/C11H18O5/c1-4-15-10(13)9(7-6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3

4761-26-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name diethyl 2-(3-oxobutyl)propanedioate

1.2 Other means of identification

Product number -
Other names 2-(3-oxo-butyl)-malonic acid diethyl ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
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:4761-26-6 SDS

4761-26-6Relevant articles and documents

Zeolite mediated Michael addition of 1,3-dicarbonyl compounds and thiols

Sreekumar,Rugmini,Padmakumar, Raghavakaimal

, p. 6557 - 6560 (1997)

Zeolites, an environmentally attractive solid catalyst, proves to be an efficient catalyst for Michael addition of several 1,3-dicarbonyl compounds and thiols as donors with methyl vinyl ketone, acrolein and methyl acrylate as acceptors without any solvent are described.

Synthesis of ((3R,6R)-6-Methylpiperidin-3-yl)methanol via Biocatalytic Transamination and Crystallization-Induced Dynamic Resolution

Chung, John Y. L.,Marcune, Benjamin,Strotman, Hallena R.,Petrova, Rositza I.,Moore, Jeffrey C.,Dormer, Peter G.

, p. 1418 - 1423 (2015)

An asymmetric synthesis of orexin receptor antagonist MK-6096 piperidine core, ((3R,6R)-6-methylpiperidin-3-yl)methanol (3), is described. The target is synthesized in four steps and 40% overall yield from methyl vinyl ketone and diethyl malonate. The key

Metal-dioxidoterephthalate MOFs of the MOF-74 type: Microporous basic catalysts with well-defined active sites

Valvekens, Pieterjan,Vandichel, Matthias,Waroquier, Michel,Van Speybroeck, Veronique,De Vos, Dirk

, p. 1 - 10 (2014/07/21)

The hybrid frameworks M2dobdc (dobdc4- = 2,5-dioxidoterephthalate, M2+ = Mg2+, Co2+, Ni2+, Cu2+ and Zn2+), commonly known as CPO-27 or MOF-74, are shown to be active catalysts in base-catalyzed reactions such as Knoevenagel condensations or Michael additions. Rather than utilizing N-functionalized linkers as a source of basicity, the intrinsic basicity of these materials arises from the presence of the phenolate oxygen atoms coordinated to the metal ions. The overall activity is due to a complex interplay of the basic properties of these structural phenolates and the reactant binding characteristics of the coordinatively unsaturated sites. The nature of the active site and the order of activity between the different M 2dobdc materials were rationalized via computational efforts; the most active material, both in theory and in experiment, is the Ni-containing variant. The basicity of Ni2dobdc was experimentally proven by chemisorption of pyrrole and observation by IR spectroscopy.

Base catalytic activity of alkaline earth MOFs: A (micro)spectroscopic study of active site formation by the controlled transformation of structural anions

Valvekens,Jonckheere,De Baerdemaeker,Kubarev,Vandichel,Hemelsoet,Waroquier,Van Speybroeck,Smolders,Depla,Roeffaers,De Vos

, p. 4517 - 4524 (2015/02/19)

A new method has been developed for generating highly dispersed base sites on metal-organic framework (MOF) lattices. The base catalytic activity of two alkaline earth MOFs, M2(BTC)(NO3)(DMF) (M = Ba or Sr, H3BTC = 1,3,5-benzenetricarboxylic acid, DMF = N,N-dimethylformamide) was studied as a function of their activation procedures. The catalytic activity in Knoevenagel condensation and Michael addition reactions was found to increase strongly with activation temperature. Physicochemical characterization using FTIR, 13C CP MAS NMR, PXRD, XPS, TGA-MS, SEM, EPR, N2physisorption and nitrate content analysis shows that during activation, up to 85% of the nitrate anions are selectively removed from the structure and replaced with other charge compensating anions such as O2-. The defect sites generated via this activation act as new strong basic sites within the catalyst structure. A fluorescence microscopic visualization of the activity convincingly proves that it is exclusively associated with the hexagonal crystals, and that reaction proceeds inside the crystal's interior. Theoretical analysis of the Ba-material shows that the basicity of the proposed Ba2+-O2--Ba2+motifs is close to that of the edge sites in BaO. This journal is

Rapid synthesis of substituted pyrrolines and pyrrolidines by nucleophilic ring closure at activated oximes

Chandan, Nandkishor,Thompson, Amber L.,Moloney, Mark G.

supporting information, p. 7863 - 7868 (2013/07/05)

Substituted pyrrolines are available by ring closure initiated by direct nucleophilic attack of stabilized enolates at the nitrogen of oximes activated with a leaving group, in a process which effectively out-competes the more usual Beckmann rearrangement. Subsequent reduction provides diastereoselective access to the corresponding pyrrolidines. This provides a rapid route to saturated heterocyclic systems from readily available precursors.

An efficient synthesis of 3-alkyl-1,5,3-dioxazepanes and their use as electrophiles in double-Mannich reactions

Sparrow, Kevin,Barker, David,Brimble, Margaret A.

experimental part, p. 1017 - 1028 (2012/02/13)

An efficient synthesis of 3-alkyl 1,5,3-dioxazepanes was developed for subsequent use in double-Mannich reactions with a variety of carbon-based nucleophiles. It was found that addition of methyltrichlorosilane to the dioxazepane led to a long-lasting rea

N-heterocyclic carbene-catalyzed michael additions of 1,3-dicarbonyl compounds

Boddaert, Thomas,Coquerel, Yoann,Rodriguez, Jean

scheme or table, p. 2266 - 2271 (2011/03/22)

A study of the organocatalytic activity of N-heterocyclic carbenes (NHCs) in the Michael addition of 1,3-dicarbonyl compounds has allowed us to identify 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene (IPr) as an excellent catalyst for this transformatio

Nickel complexes of nio-functionalized n-Heterocyclic carbenes as precatalysts for michael reactions in air at room temperature under the much preferred base-Free conditions

Ray, Sriparna,Shaikh, Mobin M.,Ghosh, Prasenjit

experimental part, p. 1932 - 1941 (2009/10/30)

A series of several new nickel precatalysts supported over N/O-functionalized N-heterocyclic carbenes (NHC) for the Michael reactions of B-dicarbonyl, B-keto ester, B-diester, and a-cyano ester compounds with a,B-unsaturated carbonyl compounds in air at ambient temperature under the much preferred base-free conditions are reported. Specifically, the nickel complexes, [1-(R1-aminocarbonylmethyl)-3-R2-imid-azol-2-ylidene]2Ni [R1 =2-C6H4(OMe); R2 = Me (1b), iPr (2b), CH2Ph (3b) and R1 = 2-CH2C4H3O; R2 =Me (4b), CH2Ph (5b)] carried out the highly convenient base-free Michael addition of the activated C-H compounds across a,B-unsaturated car- bonyl compounds in air at room temperature. The complexes 1b-5b were synthesized by the direct reaction of the respective imidazolium chloride salt with NiCl2-6H2Oin CH3CN in the presence of K2CO3 as a base. The exceptional stability of 1b-5b has been attributed to the deeply buried nickel-NHC CT-bonding molecular orbitals as evidenced from the density functional theory (DFT) studies. Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009.

Tin(IV) triflimidate-catalyzed cyclization of epoxy esters to functionalized δ-hydroxy-γ-lactones

Antoniotti, Sylvain,Du?ach, Elisabet

scheme or table, p. 2536 - 2539 (2009/07/26)

In the presence of 5 mol % of tin(IV) triflimidate, a cyclization reaction of epoxyesters to δ-hydroxy-γ-lactones proceeding in 46-98% yields without additives, ligands, or co-catalysts was observed. The cyclization to five-membered rings is greatly favor

Ionic liquid as catalyst and solvent: the remarkable effect of a basic ionic liquid, [bmIm]OH on Michael addition and alkylation of active methylene compounds

Ranu, Brindaban C.,Banerjee, Subhash,Jana, Ranjan

, p. 776 - 782 (2007/10/03)

A basic ionic liquid, 1-methyl-3-butylimidazolium hydroxide, [bmIm]OH, catalyzes the Michael addition of active methylene compounds to conjugated ketones, carboxylic esters and nitriles. It further catalyzes the addition of thiols to α,β-acetylenic ketones and alkylation of 1,3-dicarbonyl and -dicyano compounds. The Michael addition to α,β-unsaturated ketones proceeds in the usual way, giving the monoaddition products, whereas addition to α,β-unsaturated esters and nitriles leads exclusively to the bis-addition products. The α,β-acetylenic ketones undergo double conjugate addition with thiols producing β-keto 1,3-dithio-derivatives. In the alkylation reaction the acyclic 1,3-diketones are monoalkylated, whereas cyclic ketones undergo dialkylation under identical conditions. All these reactions were carried out without any organic solvent. The ionic liquid can also be recycled.

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