Valeric acid, 2-acetyl-5-chloro-, ethyl ester

Base Information

• Chemical Name: Valeric acid, 2-acetyl-5-chloro-, ethyl ester
• CAS No.: 14749-45-2
• Molecular Formula: C9H15 Cl O3
• Molecular Weight: 206.669
• DSSTox Substance ID: DTXSID30933130
• Mol file: 14749-45-2.mol

Synonyms:Valeric acid, 2-acetyl-5-chloro-, ethyl ester;14749-45-2;ethyl 2-acetyl-5-chloropentanoate;SCHEMBL10577197;DTXSID30933130

Chemical Property of Valeric acid, 2-acetyl-5-chloro-, ethyl ester

Chemical Property:

• Vapor Pressure: 0.00163mmHg at 25°C
• Boiling Point: 294.4°Cat760mmHg
• Flash Point: 118.8°C
• Density: 1.09g/cm³
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 206.0709720
• Heavy Atom Count: 13
• Complexity: 180

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Valeric acid, 2-acetyl-5-chloro-, ethyl ester

There total 1 articles about Valeric acid, 2-acetyl-5-chloro-, ethyl ester 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:

ethyl acetoacetate (141-97-9) → ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (10226-28-5) + ethyl 2-(3-chloropropyl)acetoacetate (14749-45-2)

Guidance literature:

With ethanol; sodium ethanolate; anschliessend behandeln mit 1-Brom-3-chlor-propan;

Reference yield: 99.0%

ethyl 2-(3-chloropropyl)acetoacetate (14749-45-2) → ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate (10226-28-5)

Guidance literature:

With magnesium(II) perchlorate; In dimethyl sulfoxide; at 25 ℃; Rate constant; metal ion effects;

DOI:10.1016/S0040-4020(01)86699-0

Reference yield:

ethyl 2-(3-chloropropyl)acetoacetate (14749-45-2) → 9-(2-Fluoro-benzyl)-5-methyl-6,7,8,9-tetrahydro-1,3,4,9,9b-pentaaza-cyclopenta[a]naphthalene (74258-78-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 56 percent / acetic acid / 6 h / Heating

2: 72 percent / POCl₃ / 3 h / Heating

3: 42 percent / Et₃N / ethanol / 16 h / Heating

With acetic acid; triethylamine; trichlorophosphate; In ethanol;

DOI:10.1021/jm00182a021

upstream raw materials:

ethyl acetoacetate

Downstream raw materials:

ethyl 6-methyl-3,4-dihydro-2H-pyran-5-carboxylate

9-(2-Fluoro-benzyl)-5-methyl-6,7,8,9-tetrahydro-1,3,4,9,9b-pentaaza-cyclopenta[a]naphthalene

9-(o-chlorobenzyl)-6,7,8,9-tetrahydro-5-methylpyrido<3,2-e><1,2,4>triazolo<1,5-a>pyrimidine