(3S)-3-hydroxyoctanoic acid

Base Information

• Chemical Name: (3S)-3-hydroxyoctanoic acid
• CAS No.: 33796-86-0
• Molecular Formula: C8H16O3
• Molecular Weight: 160.213
• European Community (EC) Number: 826-660-7
• UNII: KJR5TU7HW6
• DSSTox Substance ID: DTXSID10463642
• Metabolomics Workbench ID: 72152
• Nikkaji Number: J67.195I
• Mol file: 33796-86-0.mol

Synonyms:3-hydroxyoctanoate;3-hydroxyoctanoic acid;3-hydroxyoctanoic acid, (S)-;3-hydroxyoctanoic acid, (S)-isomer

Chemical Property of (3S)-3-hydroxyoctanoic acid

Chemical Property:

• PSA: 57.53000
• LogP: 1.40230
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 160.109944368
• Heavy Atom Count: 11
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

(3S)-3-hydroxyoctanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CC(=O)O)O
• Isomeric SMILES: CCCCC[C@@H](CC(=O)O)O

Technology Process of (3S)-3-hydroxyoctanoic acid

There total 32 articles about (3S)-3-hydroxyoctanoic acid 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: 95.0%

(S)-1-((R)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxyoctan-1-one → (S)-3-hydroxyoctanoic acid (33796-86-0,120659-38-3)

Guidance literature:

With water; lithium hydroxide; In tetrahydrofuran; at 20 ℃; for 3h;

DOI:10.1016/j.tet.2014.05.107

Reference yield: 81.0%

3-hydroxyoctanoic acid methyl ester (7367-87-5,85549-54-8) → 3-hydroxyoctanoic acid (33796-86-0,44987-72-6,88930-08-9,14292-27-4,120659-38-3)

Guidance literature:

With methanol; potassium hydroxide; In hexane; at 50 - 60 ℃; for 0.5h;

DOI:10.1055/s-0034-1379479

Reference yield: 70.0%

ethyl β-hydroxyoctanoate (7367-90-0,96854-38-5,112138-04-2,118918-31-3) → 3-hydroxyoctanoic acid (33796-86-0,44987-72-6,88930-08-9,14292-27-4,120659-38-3)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2014.05.107

upstream raw materials:

ethyl β-hydroxyoctanoate

3-oxooctanoic acid

methyl 3-oxooctanoate

Downstream raw materials:

(S)-3-hydroxyoctanoic acid benzyl ester

2-acetoacetic acid

N-(3-hydroxyoctanoyl)-L-homoserine lactone

3-hydroxyoctanoic acid methyl ester