Ethyl 2-bromoheptanoate

Base Information

• Chemical Name: Ethyl 2-bromoheptanoate
• CAS No.: 5333-88-0
• Molecular Formula: C₉H₁₇BrO₂
• Molecular Weight: 237.137
• Hs Code.: 2915900090
• European Community (EC) Number: 226-249-7
• NSC Number: 2356
• DSSTox Substance ID: DTXSID301285876
• Nikkaji Number: J217.892C
• Mol file: 5333-88-0.mol

Synonyms:Ethyl 2-bromoheptanoate;5333-88-0;Ethyl alpha-bromoheptanoate;Heptanoic acid, 2-bromo-, ethyl ester;2-bromo-heptanoic acid ethyl ester;Ethyl .alpha.-bromoheptanoate;2-bromoheptanoic acid ethyl ester;EINECS 226-249-7;AI3-37648;ethyl 2bromoheptanoate;ethyl-2-bromoheptanoate;Ethyl 2-bromoheptanoate #;SCHEMBL1566554;NSC2356;DTXSID301285876;NSC 2356;NSC-2356;2-BROMOHEPTANOIC ACID, ETHYL ESTER;FT-0635628;4-(4-Acetyl-1-piperazinyl)-3-amino-benzoic?acid?methyl?ester

Chemical Property of Ethyl 2-bromoheptanoate

Chemical Property:

• Vapor Pressure: 8.06E-16mmHg at 25°C
• Refractive Index: n20/D 1.452(lit.)
• Boiling Point: 109 °C10 mm Hg(lit.)
• Flash Point: 220 °F
• PSA: 26.30000
• Density: 1.211 g/mL at 25 °C(lit.)
• LogP: 2.89330
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 236.04119
• Heavy Atom Count: 12
• Complexity: 126

Purity/Quality:

99% , ^*data from raw suppliers

ETHYL ALPHA-BROMOHEPTANOATE 98.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C(=O)OCC)Br

Technology Process of Ethyl 2-bromoheptanoate

There total 11 articles about Ethyl 2-bromoheptanoate 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: 92.0%

ethyl 2-bromoheptanoate (355152-68-0,5333-88-0) + cyclohexylamine (108-91-8,157973-60-9) → (+)-ethyl 2-bromoheptanoate (5333-88-0) + (-)-N-cyclohexyl 2-bromoheptanamide

Guidance literature:

With Candida antarctica lipase on accurel; In di-isopropyl ether; at 40 ℃; for 36h;

DOI:10.1016/S0968-0896(01)00006-2

Reference yield: 87.0%

ethyl 2-bromoheptanoate (355152-68-0,5333-88-0) + benzylamine (100-46-9) → (+)-ethyl 2-bromoheptanoate (5333-88-0) + (-)-N-benzyl 2-bromoheptanamide

Guidance literature:

With Candida antarctica lipase on accurel; In di-isopropyl ether; at 40 ℃; for 28h;

DOI:10.1016/S0968-0896(01)00006-2

Reference yield: 86.0%

ethyl 2-bromoheptanoate (355152-68-0,5333-88-0) + (3S)-N,N'-bis-(p-methoxybenzyl)-3-isopropyl-piperazine-2,5-dione (205517-34-6) → (S)-ethyl 2-bromoheptanoate (5333-88-0) + (S)-2-[(2R,5S)-5-Isopropyl-1,4-bis-(4-methoxy-benzyl)-3,6-dioxo-piperazin-2-yl]-heptanoic acid ethyl ester + (R)-2-[(2R,5S)-5-Isopropyl-1,4-bis-(4-methoxy-benzyl)-3,6-dioxo-piperazin-2-yl]-heptanoic acid ethyl ester + (+)-ethyl 2-bromoheptanoate (5333-88-0)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/j.tet.2006.05.033

upstream raw materials:

ethanol

oenanthic acid

((Z)-1-Chloro-hept-1-enylsulfanyl)-benzene

1-bromo-butane

Downstream raw materials:

2-{4-[4-(1-Carboxy-hexyloxy)-phenoxy]-phenoxy}-heptanoic acid

2-{4-[4-(1-Ethoxycarbonyl-hexyloxy)-phenoxy]-phenoxy}-heptanoic acid ethyl ester

Refernces

• 1、 Sun, Zhaoyun,Peng, Xinhua,Dong, Xiongzi,Shi, Wenwen. "Highly selective synthesis of α-bromoesters using molecular bromine catalyzed by phosphorus". scheme or table. p. 929 - 930. Retrieved 2012/07/30.
• 2、 Azim, Abul,Sharma, Sunil K.,Olsen, Carl E.,Parmar, Virinder S.. "Lipase catalysed synthesis of optically enriched α-haloamides". . p. 1345 - 1348. Retrieved 2007/10/03.