4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid

Base Information

• Chemical Name: 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
• CAS No.: 72653-14-6
• Molecular Formula: C12H18O7
• Molecular Weight: 274.271
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID80379786
• Nikkaji Number: J2.781.982F
• Wikidata: Q72435172
• Mol file: 72653-14-6.mol

Synonyms:4-ACETYL-4-(ETHOXYCARBONYL)HEPTANEDIOIC ACID;72653-14-6;4-acetyl-4-ethoxycarbonylheptanedioic acid;4-Acetyl-4-(ethoxycarbonyl)heptane-1,7-dioic acid;4-Acetyl-4-(ethoxycarbonyl)heptanedioicacid;CDS1_000022;Maybridge1_002310;DivK1c_001062;SCHEMBL2454546;HMS548A22;DTXSID80379786;CHEBI:183345;OYYWSHUPASUUHF-UHFFFAOYSA-N;AMY24815;XCA65314;MFCD00052373;AKOS015892789;AS-9700;CCG-242595;A9439;CS-0038862;FT-0617396;W12284

Chemical Property of 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid

Chemical Property:

• Vapor Pressure: 1.52E-11mmHg at 25°C
• Melting Point: 105 °C
• Refractive Index: 1.489
• Boiling Point: 504.5 °C at 760 mmHg
• Flash Point: 191.1 °C
• PSA: 117.97000
• Density: 1.266 g/cm³
• LogP: 0.85450
• Storage Temp.: 2-8°C
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 274.10525291
• Heavy Atom Count: 19
• Complexity: 354

Purity/Quality:

99% ^*data from raw suppliers

4-Acetyl-4-(ethoxycarbonyl)heptane-1,7-dioic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)C

Technology Process of 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid

There total 5 articles about 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate (1135619-58-7) → 1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate (72653-14-6)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃;

Reference yield:

tris-ethyl 3-acetylpentane-1,3,5-tricarboxylate (72948-75-5) → 1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate (72653-14-6)

Guidance literature:

With sodium hydroxide;

DOI:10.1002/hlca.19790620830

Reference yield:

ethyl acetoacetate (141-97-9) → 1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate (72653-14-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Triton-B / water; tert-butyl alcohol / 24 h / 20 °C / Inert atmosphere

2: trifluoroacetic acid / dichloromethane / 0 - 20 °C

With trifluoroacetic acid; In dichloromethane; water; tert-butyl alcohol;

upstream raw materials:

2,2-bis-(2-cyano-ethyl)-acetoacetic acid ethyl ester

tris-ethyl 3-acetylpentane-1,3,5-tricarboxylate

ethyl acetoacetate

1,5-di-tert-butyl 3-ethyl 3-acetylpentane-1,3,5-tricarboxylate

Downstream raw materials:

ethyl 4-(benzylamino)-2-oxobicyclo[2.2.2]octane-1-carboxylate

ethyl 4-(benzylamino)-2-hydroxybicyclo[2.2.2]octane-1-carboxylate

ethyl 4-(benzylamino)-2-((methylsulfonyl)oxy)bicyclo[2.2.2]octane-1-carboxylate

ethyl 4-(benzylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate

Refernces

• 1、 -. "PYRAZOLE AMIDE DERIVATIVE". Page/Page column 198; 199. . Retrieved 2015/09/28.