7-Ethoxy-7-oxoheptanoic acid

Base Information

• Chemical Name: 7-Ethoxy-7-oxoheptanoic acid
• CAS No.: 33018-91-6
• Molecular Formula: C9H16O4
• Molecular Weight: 188.224
• Hs Code.: 2918990090
• European Community (EC) Number: 251-346-6
• DSSTox Substance ID: DTXSID00871373
• Nikkaji Number: J319.490F
• Wikidata: Q63398097
• Mol file: 33018-91-6.mol

Synonyms:7-ethoxy-7-oxoheptanoic acid;33018-91-6;Ethyl Hydrogen Pimelate;Monoethyl Pimelate;Pimelic Acid Monoethyl Ester;Heptanedioic acid monoethyl ester;Ethyl hydrogen heptane-1,7-dioate;EINECS 251-346-6;MFCD00014383;BOC-HIS(TOS)-MERRIFIELD RESIN;Monoethylpimelate;Ethyl hydroden pimelate;SCHEMBL1115129;Heptanedioic acid 1-ethyl ester;Heptanedioic acid,1-ethyl ester;DTXSID00871373;BOC-HIS(TOS)-MERRIFIELDRESIN;AKOS006228602;CS-W016803;DS-7145;HY-W016087;SY049704;FT-0625776;FT-0626345;P1244;H11366;EN300-7400840;A821568;Q63398097

Chemical Property of 7-Ethoxy-7-oxoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.000581mmHg at 25°C
• Melting Point: 10 °C
• Refractive Index: 1.4420
• Boiling Point: 288.705 °C at 760 mmHg
• PKA: 4.74±0.10(Predicted)
• Flash Point: 108.025 °C
• PSA: 63.60000
• Density: 1.074 g/cm³
• LogP: 1.58460
• Storage Temp.: 2-8°C
• Water Solubility.: Not miscible or difficult to mix with water.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 188.10485899
• Heavy Atom Count: 13
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

7-Ethoxy-7-oxoheptanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/38:Irritating to eyes and skin.
• Hazard Codes: R36/38:Irritating to eyes and skin.
• Statements: 36/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCCC(=O)O
• Uses: Ethyl hydrogen pimelate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Technology Process of 7-Ethoxy-7-oxoheptanoic acid

There total 6 articles about 7-Ethoxy-7-oxoheptanoic 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: 67.0%

diethyl pimelate (2050-20-6) → 7-ethoxy-7-oxoheptanoic acid (33018-91-6)

Guidance literature:

With ethanol; potassium hydroxide; at 80 ℃; for 24h;

Reference yield:

heptanedioic acid (111-16-0) + diethyl pimelate (2050-20-6) → 7-ethoxy-7-oxoheptanoic acid (33018-91-6)

Guidance literature:

With hydrogenchloride; dibutyl ether; zuletzt unter von Aethanol;

Reference yield:

heptanedioic acid (111-16-0) → 7-ethoxy-7-oxoheptanoic acid (33018-91-6)

Guidance literature:

Multi-step reaction with 3 steps

1: thionyl chloride / 3 h / 75 °C

2: sodium carbonate / 2.5 h / 0 - 20 °C

3: ethanol; potassium hydroxide / 24 h / 80 °C

With thionyl chloride; ethanol; sodium carbonate; potassium hydroxide;

upstream raw materials:

heptanedioic acid

diethyl pimelate

ethanol

pimeloyl chloride

Downstream raw materials:

7-(4-fluorophenyl)-7-hydroxyheptanoic acid

7-(4-Bromo-phenyl)-7-hydroxy-heptanoic acid

7-Hydroxy-7-p-tolyl-heptanoic acid

7-[isopropyl(phenyl)amino]-7-oxoheptanoic acid

Refernces

• 1、 -. "2-AMINO-1,3,4-THIADIAZINE AND 2-AMINO-1,3,4-OXADIAZINE BASED ANTIFUNGAL AGENTS". Page/Page column 86; 87. . Retrieved 2017/02/09.
• 2、 Grolla, Ambra A.,Podestà, Valeria,Chini, Maria Giovanna,Di Micco, Simone,Vallario, Antonella,Genazzani, Armando A.,Canonico, Pier Luigi,Bifulco, Giuseppe,Tron, Gian Cesare,Sorba, Giovanni,Pirali, Tracey. "Synthesis, biological evaluation, and molecular docking of Ugi products containing a zinc-chelating moiety as novel inhibitors of histone deacetylases". experimental part. p. 2776 - 2785. Retrieved 2010/02/28.