Ethyl 3-hydroxyheptanoate

Base Information

• Chemical Name: Ethyl 3-hydroxyheptanoate
• CAS No.: 126784-39-2
• Molecular Formula: C9H18O3
• Molecular Weight: 174.24
• DSSTox Substance ID: DTXSID50547213
• Nikkaji Number: J140.289G
• Mol file: 126784-39-2.mol

Synonyms:ethyl 3-hydroxyheptanoate;126784-39-2;Ethyl 3-hydroxy-heptanoate;Heptanoic acid, 3-hydroxy-, ethyl ester;SCHEMBL3676008;DTXSID50547213;AKOS011683350;E91225

Chemical Property of Ethyl 3-hydroxyheptanoate

Chemical Property:

• PSA: 46.53000
• LogP: 1.49070
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 123

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CC(=O)OCC)O

Technology Process of Ethyl 3-hydroxyheptanoate

There total 5 articles about Ethyl 3-hydroxyheptanoate 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: 89.0%

1,2-Epoxyhexane (1436-34-6) + ethanol (64-17-5) + carbon monoxide (201230-82-2) → ethyl 3-hydroxy-heptanoate (126784-39-2)

Guidance literature:

With 1,1-dimethyl-3,3-diethylguanidinecarbonylcobalt; at 80 ℃; for 24h; under 45004.5 Torr; Autoclave;

DOI:10.1016/S1872-2067(17)62824-9

Reference yield: 77.0%

pentanal (110-62-3) + ethyl bromoacetate (105-36-2) → ethyl 3-hydroxy-heptanoate (126784-39-2)

Guidance literature:

With chloro-trimethyl-silane; zinc; In diethyl ether; for 1h; Heating;

DOI:10.1021/jo800824x

Reference yield: 68.0%

pentanal (110-62-3) + trimethylsilanyl-acetic acid ethyl ester (4071-88-9) → ethyl 3-hydroxy-heptanoate (126784-39-2)

Guidance literature:

pentanal; trimethylsilanyl-acetic acid ethyl ester; With tetrabutylammonium acetate; In tetrahydrofuran; at 20 ℃; for 0.5h; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water; for 1h; Inert atmosphere;

DOI:10.1055/s-0036-1588805

upstream raw materials:

pentanal

ethyl bromoacetate

ethyl acetate

1,2-Epoxyhexane

Downstream raw materials:

(7Z,11Z)-7,11-hexadecadien-1-yl acetate

1-acetoxyhexadeca-7Z,11E-diene

C₂₃H₃₂O₂Si

C₂₅H₃₆O₃Si