3-(Acetoxymethyl)nonanoic acid

Base Information

• Chemical Name: 3-(Acetoxymethyl)nonanoic acid
• CAS No.: 68922-15-6
• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.304
• European Community (EC) Number: 272-986-2
• DSSTox Substance ID: DTXSID10887581
• Nikkaji Number: J332.737J
• Mol file: 68922-15-6.mol

Synonyms:3-(Acetoxymethyl)nonanoic acid;3-Acetoxymethylnonanoic acid;68922-15-6;EINECS 272-986-2;Nonanoic acid, 3-((acetyloxy)methyl)-;Nonanoic acid, 3-[(acetyloxy)methyl]-;3-((Acetoxy)methyl)nonan-1-oic acid;3-[(ACETOXY)METHYL]NONAN-1-OIC ACID;DTXSID10887581;3-[(ACETYLOXY)METHYL]NONANOIC ACID

Chemical Property of 3-(Acetoxymethyl)nonanoic acid

Chemical Property:

• Vapor Pressure: 7.41E-06mmHg at 25°C
• Boiling Point: 350.7°C at 760 mmHg
• Flash Point: 125.8°C
• PSA: 63.60000
• Density: 1.023g/cm³
• LogP: 2.61080
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 213

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(CC(=O)O)COC(=O)C

Technology Process of 3-(Acetoxymethyl)nonanoic acid

There total 6 articles about 3-(Acetoxymethyl)nonanoic 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:

(±)-2-benzyloctyl acetate → C12H22O4 (68922-15-6)

Guidance literature:

With ruthenium trichloride; periodic acid; In tetrachloromethane; water; acetonitrile; at 0 - 20 ℃; for 20h;

DOI:10.1016/j.tet.2020.130984

Reference yield:

1-Iodohexane (638-45-9) → C12H22O4 (68922-15-6)

Guidance literature:

Multi-step reaction with 6 steps

1.1: sodium ethanolate / ethanol / 0.5 h / Inert atmosphere; Reflux

1.2: Inert atmosphere; Reflux

2.1: sodium hydroxide; water / ethanol / 24 h / Reflux

3.1: 5,5-dimethyl-1,3-cyclohexadiene / Reflux

4.1: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

5.1: pyridine / dichloromethane / 0 - 20 °C

6.1: periodic acid; ruthenium trichloride / tetrachloromethane; acetonitrile; water / 20 h / 0 - 20 °C

With pyridine; ruthenium trichloride; lithium aluminium tetrahydride; water; sodium ethanolate; periodic acid; sodium hydroxide; In tetrahydrofuran; tetrachloromethane; 5,5-dimethyl-1,3-cyclohexadiene; ethanol; dichloromethane; water; acetonitrile;

DOI:10.1016/j.tet.2020.130984

Reference yield:

diethyl 2-benzyl-2-hexylmalonate (15374-23-9) → C12H22O4 (68922-15-6)

Guidance literature:

Multi-step reaction with 5 steps

1: sodium hydroxide; water / ethanol / 24 h / Reflux

2: 5,5-dimethyl-1,3-cyclohexadiene / Reflux

3: lithium aluminium tetrahydride / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

4: pyridine / dichloromethane / 0 - 20 °C

5: periodic acid; ruthenium trichloride / tetrachloromethane; acetonitrile; water / 20 h / 0 - 20 °C

With pyridine; ruthenium trichloride; lithium aluminium tetrahydride; water; periodic acid; sodium hydroxide; In tetrahydrofuran; tetrachloromethane; 5,5-dimethyl-1,3-cyclohexadiene; ethanol; dichloromethane; water; acetonitrile;

DOI:10.1016/j.tet.2020.130984

upstream raw materials:

1-Iodohexane

diethyl 2-benzyl-2-hexylmalonate

2-benzyloctanoic acid

(±)-2-benzyl-1-octanol

Refernces