2-Bromo-2-propylpentanoic acid ethyl ester

Base Information

• Chemical Name: 2-Bromo-2-propylpentanoic acid ethyl ester
• CAS No.: 99174-91-1
• Molecular Formula: C10H19 Br O2
• Molecular Weight: 251.16
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID30454370
• Wikidata: Q72511639
• Mol file: 99174-91-1.mol

Synonyms:2-BROMO-2-PROPYLPENTANOIC ACID ETHYL ESTER;99174-91-1;Ethyl 2-Bromo-2-propylpentanoate;2-bromo-2-propyl pentanoic acid ethyl ester;SCHEMBL9496970;DTXSID30454370;XCMXLQNYBNGQAY-UHFFFAOYSA-N;AKOS027322441;FT-0663860

Chemical Property of 2-Bromo-2-propylpentanoic acid ethyl ester

Chemical Property:

• PSA: 26.30000
• LogP: 3.28340
• Solubility.: Chloroform
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 250.05684
• Heavy Atom Count: 13
• Complexity: 151

Purity/Quality:

98%Min ^*data from raw suppliers

2-Bromo-2-propylpentanoicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)(C(=O)OCC)Br

Technology Process of 2-Bromo-2-propylpentanoic acid ethyl ester

There total 4 articles about 2-Bromo-2-propylpentanoic acid 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: 96.5%

valproic acid (99-66-1) + 1,2-dichloro-ethane (107-06-2,52399-93-6) → 2-bromo-2-propyl pentanoic acid ethyl ester (99174-91-1)

Guidance literature:

With thionyl chloride; bromine; In ethanol; water; N,N-dimethyl-formamide;

Reference yield:

valproic acid (99-66-1) → 2-bromo-2-propyl pentanoic acid ethyl ester (99174-91-1)

Guidance literature:

With thionyl chloride; anschliessend mit Brom und Erwaermen des Reaktionsprodukts mit Aethanol;

DOI:10.1021/ja01639a051

Reference yield:

valproyl chloride (2936-08-5) → 2-bromo-2-propyl pentanoic acid ethyl ester (99174-91-1)

Guidance literature:

Bromieren, Eingiessen des Reaktionsproduktes in absoluten Alkohol;

upstream raw materials:

valproyl chloride

valproic acid

1,2-dichloro-ethane

Downstream raw materials:

(E)-2-propyl-2-pentenoic acid

2-propyl-2-pentenoic acid ethyl ester

Refernces