5-Methyl-2,3-hexanedione

Base Information

• Chemical Name: 5-Methyl-2,3-hexanedione
• CAS No.: 13706-86-0
• Molecular Formula: C7H12 O2
• Molecular Weight: 128.171
• Hs Code.: 2914190090
• European Community (EC) Number: 237-241-8
• UNII: ZI95KZ32L4
• DSSTox Substance ID: DTXSID7049215
• Nikkaji Number: J64.762D
• Wikidata: Q27295570
• Metabolomics Workbench ID: 44973
• ChEMBL ID: CHEMBL3186524
• Mol file: 13706-86-0.mol

Synonyms:5-Methylhexane-2,3-dione;5-Methyl-2,3-hexanedione;13706-86-0;Acetyl isovaleryl;2,3-HEXANEDIONE, 5-METHYL-;Acetylisopentanoyl;Acetyl isopentanoyl;Acetylisovaleryl;2-Methylhexa-4,5-dione;FEMA No. 3190;EINECS 237-241-8;BRN 1745751;UNII-ZI95KZ32L4;ZI95KZ32L4;DTXSID7049215;4-01-00-03701 (Beilstein Handbook Reference);Methylhexanedione;Isobutylmethylglyoxal;Isobutyl methyl diketone;5-methyl-hexane-2,3-dione;SCHEMBL93309;CHEMBL3186524;DTXCID3029071;FEMA 3190;CHEBI:173493;Tox21_202802;MFCD00059352;AKOS022180886;METHYL-2,3-HEXANEDIONE, 5-;LS-2931;NCGC00260348-01;BS-42681;5-METHYL-2,3-HEXANEDIONE [FHFI];CAS-13706-86-0;FT-0704355;M0752;D84272;Q27295570;5-Methyl-2,3-hexanedione 100 microg/mL in Acetonitrile

Chemical Property of 5-Methyl-2,3-hexanedione

Chemical Property:

• Vapor Pressure: 6.87mmHg at 25°C
• Melting Point: 26.25°C (estimate)
• Refractive Index: 1.4148 (589.3 nm 20℃)
• Boiling Point: 138 °C at 760 mmHg
• Flash Point: 33°C
• PSA: 34.14000
• Density: 0,92 g/cm³
• LogP: 1.19060
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 125

Purity/Quality:

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

5-Methyl-2,3-hexanedione >94.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(=O)C(=O)C
• Description: 5-Methyl-2,3-hexanedione has a powerful oily-buttery odor with a sweet taste in aqueous solution. May be synthesized by bromination of mesityl oxide, followed by treatment of the resulting dibromide with sulfuric acid.

Technology Process of 5-Methyl-2,3-hexanedione

There total 11 articles about 5-Methyl-2,3-hexanedione 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:

vinyl isobutyl ketone (2177-32-4) → 5-methyl-2,3-hexanedione (13706-86-0)

Guidance literature:

Multi-step reaction with 2 steps

1: dioxane; aqueous hydrogen peroxide; aq. NaOH solution

2: diluted aqueous sulfuric acid

With 1,4-dioxane; sodium hydroxide; sulfuric acid; dihydrogen peroxide;

Reference yield:

(E)-4-isopropylbut-3-en-2-one (1669-43-8,5166-53-0,1821-29-0) → 5-methyl-2,3-hexanedione (13706-86-0)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol; aqueous hydrogen peroxide; aq. NaOH solution

2: diluted aqueous sulfuric acid

With methanol; sodium hydroxide; sulfuric acid; dihydrogen peroxide;

Reference yield:

2-methyl-3,4-epoxy-5-hexanone (18150-99-7) → 5-methyl-2,3-hexanedione (13706-86-0)

Guidance literature:

With sulfuric acid;

upstream raw materials:

2-methyl-3,4-epoxy-5-hexanone

isovaleryl-oxirane

5-methyl-hexane-2,3-dione-3-oxime

methyl 2-chloro-3-isopropyloxirane-2-carboxylate

Downstream raw materials:

5-methyl-3-hexanone

(+-)-5-methyl-3-hexanol

5-methylhexan-2-ol

5-Methyl-2-hexanone