5,6-Dimethyloxan-2-one

Base Information

• Chemical Name: 5,6-Dimethyloxan-2-one
• CAS No.: 10413-18-0
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2932999099
• European Community (EC) Number: 600-524-5
• DSSTox Substance ID: DTXSID30893649
• Nikkaji Number: J2.516.949B
• Metabolomics Workbench ID: 44723
• Mol file: 10413-18-0.mol

Synonyms:5,6-dimethyloxan-2-one;10413-18-0;4-Methyl-5-hexanolide;Tetrahydro-5,6-dimethyl-2H-pyran-2-one;UNII-468HLK0YCE;FEMA no. 4141;5,6-Dimethyltetrahydropyran-2-one;4-Methyl-5-hydroxyhexanoic acid lactone;5,6-Dimethyltetrahydro-2H-pyran-2-one;5-Hydroxy-4-methylhexanoic acid lactone;468HLK0YCE;2H-Pyran-2-one, tetrahydro-5,6-dimethyl-;5-Hydroxy-4-methylhexanoic acid delta-lactone;5-HYDROXY-4-METHYLHEXANOICACIDDELTA-LACTONE;Hexanoic acid, 5-hydroxy-4-methyl-, delta-lactone;5-Hydroxy-4-methylhexanoic acid delta-lactone [FHFI];g,D-Dimethyl-D-valerolactone;SCHEMBL3694450;DTXSID30893649;CHEBI:167917;5,6-dimethyl-tetrahydropyran-2-one;5,6-DIMETHYL TETRAHYDROPYRAN-2-ONE

Chemical Property of 5,6-Dimethyloxan-2-one

Chemical Property:

• Vapor Pressure: 0.12mmHg at 25°C
• Refractive Index: 1.424
• Boiling Point: 219.4°C at 760 mmHg
• Flash Point: 81.7°C
• PSA: 26.30000
• Density: 0.956g/cm³
• LogP: 1.34800
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 120

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(=O)OC1C

Technology Process of 5,6-Dimethyloxan-2-one

There total 10 articles about 5,6-Dimethyloxan-2-one 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: 85.0%

isopropyl 4‐methyl‐5‐((triethylsilyl)oxy)hexanoate → (5SR,6SR)-5,6-dimethyltetrahydropyran-2-one (10413-18-0,24405-15-0,24405-16-1,82045-40-7,82467-25-2,139164-07-1)

Guidance literature:

With trifluoroacetic acid; In dichloromethane;

DOI:10.1039/c8ob02715c

Reference yield:

4-methyl-5-oxohexanoic acid (6818-07-1) → Tetrahydro-5,6-dimethyl-2H-pyran-2-one (10413-18-0)

Guidance literature:

With sodium hydroxide; aluminum nickel; sulfuric acid;

Reference yield:

1,2-dihydrolinalool (542-30-3,14087-07-1) → (5SR,6SR)-5,6-dimethyltetrahydropyran-2-one (10413-18-0,24405-15-0,24405-16-1,82045-40-7,82467-25-2,139164-07-1) + trans‐5‐methyl‐6‐methyltetrahydro‐2H‐pyran‐2‐one (82045-40-7)

Guidance literature:

1,2-dihydrolinalool; With ozone; sodium hydroxide; In methanol; dichloromethane; at -50 ℃; for 6h;

With hydrogenchloride; In water; Overall yield = 54 %; Overall yield = 13.8 g; diastereoselective reaction;

DOI:10.1039/c8ob02715c

upstream raw materials:

4-methyl-5-oxohexanoic acid

5,6-Dimethyl-3,4-dihydro-2-pyrone

2,3-dimethylcyclopent-2-enone

1-methylbuta-1,3-diene

Downstream raw materials:

2,3-dimethylcyclopent-2-enone