Isopropyl 6-hydroxycaproate

Base Information

• Chemical Name: Isopropyl 6-hydroxycaproate
• CAS No.: 32818-35-2
• Molecular Formula: C9H18O3
• Molecular Weight: 174.24
• DSSTox Substance ID: DTXSID20482021
• Nikkaji Number: J2.911.008E
• Wikidata: Q82317870

Synonyms:isopropyl 6-hydroxycaproate;32818-35-2;SCHEMBL97399;DTXSID20482021

Chemical Property of Isopropyl 6-hydroxycaproate

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 121

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)CCCCCO

Technology Process of Isopropyl 6-hydroxycaproate

There total 2 articles about Isopropyl 6-hydroxycaproate 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:

iso-propyl (tetrahydrofuran-2-yl)acetate → hexahydro-2H-oxepin-2-one (502-44-3,24980-41-4,80137-66-2) + 2-propanyl 6-hydroxyhexanoate (32818-35-2)

Guidance literature:

With hydrogen; In isopropyl alcohol; at 20 ℃; for 48h; under 75007.5 Torr; Autoclave;

Reference yield:

→ diisopropyl glutarate (71340-46-0) + adipic acid diisopropyl ester (6938-94-9,121879-14-9) + 2-propanyl 6-hydroxyhexanoate (32818-35-2)

Guidance literature:

Reference yield: 66.0%

2-propanyl 6-hydroxyhexanoate (32818-35-2) + phenylboronic acid (98-80-6) → (S)-isopropyl 6-hydroxy-6-phenylhexanoate

Guidance literature:

2-propanyl 6-hydroxyhexanoate; With N-Ethylmaleimide; sodium acetate; In toluene; at 80 ℃; for 5h; Inert atmosphere; Sealed tube;

phenylboronic acid; With potassium carbonate; In water; toluene; at 60 ℃; for 6h; enantioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.1c00983

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