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Cyclohexyl acetoacetate is a colorless to pale yellow liquid with a fruity odor, and it is a chemical compound used in the production of pharmaceuticals, fragrances, and polymers.

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  • 6947-02-0 Structure
  • Basic information

    1. Product Name: cyclohexyl acetoacetate
    2. Synonyms: cyclohexyl acetoacetate;3-Oxobutanoic acid cyclohexyl ester;3-Oxobutyric acid cyclohexyl ester;Acetoacetic acid cyclohexyl ester;cyclohexyl 3-oxobutanoate
    3. CAS NO:6947-02-0
    4. Molecular Formula: C10H16O3
    5. Molecular Weight: 184.23224
    6. EINECS: 230-111-1
    7. Product Categories: N/A
    8. Mol File: 6947-02-0.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 278.19°C (rough estimate)
    3. Flash Point: 107.7°C
    4. Appearance: /
    5. Density: 1.0683 (rough estimate)
    6. Vapor Pressure: 0.0139mmHg at 25°C
    7. Refractive Index: 1.4680 (estimate)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: cyclohexyl acetoacetate(CAS DataBase Reference)
    11. NIST Chemistry Reference: cyclohexyl acetoacetate(6947-02-0)
    12. EPA Substance Registry System: cyclohexyl acetoacetate(6947-02-0)
  • 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: 6947-02-0(Hazardous Substances Data)

6947-02-0 Usage

Uses

Used in Pharmaceutical Industry:
Cyclohexyl acetoacetate is used as a chemical intermediate for the synthesis of various compounds, including new drugs and antimicrobial agents, due to its ability to undergo a range of chemical reactions.
Used in Flavor and Fragrance Industry:
Cyclohexyl acetoacetate is used as a flavoring agent in food and beverages, as well as a fragrance ingredient in cosmetic and personal care products, due to its fruity odor.
Used in Polymer Industry:
Cyclohexyl acetoacetate is used as a chemical intermediate in the synthesis of various polymers, contributing to the development of new materials with specific properties.
Used in Antimicrobial Applications:
Cyclohexyl acetoacetate is used as an antifungal and antibacterial agent, making it a valuable component in the development of new drugs and antimicrobial agents.

Check Digit Verification of cas no

The CAS Registry Mumber 6947-02-0 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 6,9,4 and 7 respectively; the second part has 2 digits, 0 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 6947-02:
(6*6)+(5*9)+(4*4)+(3*7)+(2*0)+(1*2)=120
120 % 10 = 0
So 6947-02-0 is a valid CAS Registry Number.
InChI:InChI=1/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3

6947-02-0Relevant articles and documents

N, N’-dimethyl formamide (DMF) mediated Vilsmeier–Haack adducts with 1,3,5-triazine compounds as efficient catalysts for the transesterification of β-ketoesters

Chityala, Yadaiah,Duguta, Govardhan,Kamatala, Chinna Rajanna,Muddam, Bhooshan,Mukka, Satish Kumar

supporting information, p. 1641 - 1655 (2020/05/25)

N, N’-dimethyl formamide (DMF) mediated Vilsmeier–Haack (VH) adducts with 1,3,5-triazine compunds such as trichloroisocyanuric acid (TCCA) and trichlorotriazine (TCTA) were prepared by replacing classical oxy chlorides POCl3, and SOCl2, which were explored as efficient catalysts for the transesterification of β-ketoesters. The prepared (TCCA/DMF) and (TCTA/DMF) adducts improved greenery of the classical Vilsmeier–Haack reagents (POCl3/DMF), and (SOCl2/DMF), and demonstrated their better efficient catalytic ativity. Reaction times were in the range: 3.5 to 6.5 hr (SOCl2/DMF); 2.8–5.2 hr (POCl3/DMF); 2.5–5.2 hr (TCCA/DMF) and 2.5–5.0 hr (TCTA/DMF) catalytic systems. Ultrasonically (US) assisted protocols with these reagents further reduced the reaction times (two to three times), while microwave assisted (MW) protocols with these reagents were much more effective. The reactions could be completed in only few seconds (less than a minute) in MWassisted protocols as compared to US assited reactions, followed by good product yields.

HFIP-mediated strategy towards β-oxo amides and subsequent Friedel-Craft type cyclization to 2?quinolinones using recyclable catalyst

Kabi, Arup K.,Gujjarappa, Raghuram,Vodnala, Nagaraju,Kaldhi, Dhananjaya,Tyagi, Ujjawal,Mukherjee, Kalisadhan,Malakar, Chandi C.

supporting information, (2020/10/20)

A simple and cost-effective 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP)-mediated protocol for the synthesis of β-oxo amides has been described by using amines and β-keto esters as substrates. The reaction conditions were found to be highly efficient towards the cleavage of C[sbnd]O bond and consequent formation of the products in excellent yields and selectivity. The obtained β-oxo amides were further transformed in to the synthetically useful 2?quinolinones via intramolecular Friedel-Craft type cyclization of aromatic ring using ferrites as a recyclable catalyst. A spectrum of substrates bearing broad range of functional groups were well tolerated under the reaction conditions. The proposed mechanistic pathways were substantially verified by literature and mass-spectroscopic evidences.

NEW ANALOGS AS ANDROGEN RECEPTOR AND GLUCOCORTICOID RECEPTOR MODULATORS

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Paragraph 0194; 0195; 0212, (2019/05/16)

The present invention relates to novel dihydropyridine derivatives of formula (I): as modulators of nuclear receptors selected from androgen receptor and glucocorticoid receptor, to processes for their preparation, to pharmaceutical compositions comprising said compounds and to the use of said for manufacturing a medicament for the treatment of pathological conditions or diseases that can improve by modulation of androgen receptor and/or glucocorticoid receptor, selected from cancer, metastasizing cancers, benign prostate hyperplasia, polycystic ovary syndrome (PCOS), hair loss, hirsutism, acne, hypogonadism, muscle wasting diseases, cachexia, Cushing's syndrome, anti-psychotic drug induced weight gain, obesity, post-traumatic stress disorder and alcoholism.

Preparation of mesoporous carbon nitride materials using urea and formaldehyde as precursors and catalytic application as solid bases

Xu, Jie,Wang, Yue,Shang, Jie-Kun,Ma, Dan,Li, Yong-Xin

, p. 221 - 229 (2017/04/06)

A series of mesoporous carbon nitride materials have been fabricated using inexpensive and eco-friendly urea and formaldehyde as precursors and mesocellular silica foam (MCF) as a template through a nanocasting approach. Several techniques, including XRD, TEM, elemental analysis, FT-IR, XPS, and CO2-TPD have been applied to characterize the physicochemical properties of the mesoCN materials, and the results show that the materials possess high surface areas (331–355?m2?g?1), relatively concentrated pore size of ca. 6?nm, and abundant and multiple nitrogen-containing species. As heterogeneous base catalysts, mesoCN materials demonstrate high catalytic activity and selectivity in both Knoevenagel condensation and transesterification reactions.

Catalytic synthesis method for higher beta-ketoester

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Paragraph 0037-0039, (2017/06/02)

The invention relates to a reaction for synthesizing higher beta-ketoester by adopting NOMC (nitrogen-doped ordered mesoporous carbon) as a heterogeneous catalyst for catalyzing transesterification between simple beta-ketoester and alcohol. According to the reaction, NOMC is taken as the catalyst, beta-ketoester and alcohol are taken as the raw materials, the reaction is performed at the temperature of 90-110 DEG C for 4-6 h, and the highest yield of higher beta-ketoester can reach 97%. Compared with the conventional commonly-used homogeneous catalyst for the catalytic reaction, the reaction has the advantages that the catalyst is convenient to recover, the product is convenient to separate and the like.

Copper-catalyzed radical coupling of 1,3-dicarbonyl compounds with terminal alkenes for the synthesis of tetracarbonyl compounds

Zhang, Mei-Na,Zhao, Mi-Na,Chen, Ming,Ren, Zhi-Hui,Wang, Yao-Yu,Guan, Zheng-Hui

supporting information, p. 6127 - 6130 (2016/05/19)

A novel and efficient copper-catalyzed radical cross-coupling of 1,3-dicarbonyl compounds with terminal alkenes for the synthesis of tetracarbonyl compounds with a quaternary carbon atom has been developed. Mechanistically, this transformation involves the construction of two C-C bonds and two CO bonds in a one-pot process. The reaction tolerates a wide range of functional groups and proceeds under mild conditions.

Nano CuFe2O4: An efficient, magnetically separable catalyst for transesterification of β-ketoesters

Gohain, Mukut,Kumar, Vinod,Van Tonder, Johannes H.,Swart, Hendrik C.,Ntwaeaborwa, Odireleng M.,Bezuidenhoudt, Barend C. B.

, p. 18972 - 18976 (2015/03/04)

The preparation of a variety of β-ketoesters was achieved in high yields from methyl acetoacetate under neutral conditions through the utilization of magnetic CuFe2O4 nanoparticles as catalyst. Recycling of the catalyst was performed up to eight times without significant loss in activity. The catalyst was characterized using XRD, XPS, SEM and TEM techniques.

Silver(I)-catalyzed tandem approach to β-oxo amides

Vandavasi, Jaya Kishore,Hsiao, Cheng-Tien,Hu, Wan-Ping,Boominathan, Siva Senthil Kumar,Wang, Jeh-Jeng

supporting information, p. 3171 - 3177 (2015/05/13)

A facile and efficient AgI-catalytic approach is reported for the first time to synthesize β-oxo amides from β-oxo esters a with broad substrate scope in good to excellent yields. Crossover and in situ NMR studies confirmed that the reaction occurred through a new pathway and not by the traditional condensation reaction. The key advantages of this method are the readily available starting materials, the air-stable reaction, the simple protocol, and the environmental friendliness. A new, catalytic approach to the synthesis of β-oxo amides from β-oxo esters with a broad substrate scope in good to excellent yields was developed. In situ NMR spectroscopy and crossover experiments confirmed the reaction mechanism.

Multicomponent strategy to indeno[2,1- C ]pyridine and hydroisoquinoline derivatives through cleavage of carbon-carbon bond

Feng, Xian,Wang, Jian-Jun,Xun, Zhan,Huang, Zhi-Bin,Shi, Da-Qing

, p. 1025 - 1033 (2015/01/30)

A concise and efficient three-component domino reaction has been developed for the synthesis of polyfunctionalized indenopyridine and hydroisoquinoline derivatives via the cleavage of a C-C bond under transition-metal-free conditions. This reaction provides facile access to complex nitrogen-containing heterocycles by simply mixing three common starting materials in EtOH in the presence of 20 mol % NaOH under microwave irradiation conditions.

General and efficient transesterification of β-keto esters with various alcohols using Et3N as a br?nsted base additive

Mhasni, Olfa,Erray, Imen,Rezgui, Farhat

, p. 3320 - 3327 (2015/10/06)

Transesterification of β-keto esters with a wide variety of allyl, benzyl, propargyl, and alkyl alcohols using, for the first time, commercially available and inexpensive Et3N as a Br?nsted base additive, is efficiently performed in toluene at reflux. The corresponding esters are exclusively obtained in 57-98% yields with no trace amounts of γ,δ-ketones, usually expected from the decarboxylative Carroll rearrangement.

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