Acetyl isobutyryl

Base Information

• Chemical Name: Acetyl isobutyryl
• CAS No.: 7493-58-5
• Molecular Formula: C6H10 O2
• Molecular Weight: 114.144
• European Community (EC) Number: 231-328-4
• NSC Number: 31666
• UNII: K372XXT72S
• DSSTox Substance ID: DTXSID90864077
• Nikkaji Number: J110.476D
• Wikidata: Q27281886
• Metabolomics Workbench ID: 44952
• Mol file: 7493-58-5.mol

Synonyms:Acetyl isobutyryl;4-Methylpentane-2,3-dione;7493-58-5;4-METHYL-2,3-PENTANEDIONE;2,3-Pentanedione, 4-methyl-;Isopropyl methyl diketone;Methyl isopropyl diketone;FEMA No. 2730;UNII-K372XXT72S;K372XXT72S;EINECS 231-328-4;NSC-31666;2,3-Pentanedione,4-methyl-;acetylisobutyryl;Isopropylmethylglyoxal;4-me-thyl-pentan-2,3-dion;4-Methyl-pentane-2,3-dione;SCHEMBL107888;FEMA 2730;DTXSID90864077;CHEBI:173383;NSC31666;4 - methylpentane - 2,3 - dione;NSC 31666;AKOS006273806;4-METHYL-2,3-PENTANEDIONE [FHFI];Q27281886;4-methyl-3-pentanedione

Chemical Property of Acetyl isobutyryl

Chemical Property:

• Appearance/Colour: pale yellow to yellow clear liquid
• Vapor Pressure: 17.1mmHg at 25°C
• Melting Point: - 2.4ºC
• Boiling Point: 117.9 °C at 760 mmHg
• Flash Point: 29.3 °C
• PSA: 34.14000
• Density: 0.934 g/cm³
• LogP: 0.80050
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 114

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CC(C)C(=O)C(=O)C
• Description: 4-Methyl-2,3-pentanedione has a characteristic pungent odor. This may be prepared from isonitroso methyl isobutyl ketone by treatment with concentrated H2S04; other methods employ mesityl oxide as the starting material.

Technology Process of Acetyl isobutyryl

There total 24 articles about Acetyl isobutyryl 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: 88.0%

4-methyl-2-pentanone (108-10-1) → 4-methyl-2,3-pentanedione (7493-58-5)

Guidance literature:

With perchloric acid; bromamine T; In water; at 35 - 40 ℃; Kinetics; Mechanism; Thermodynamic data; ΔH and ΔS, var. solv.: D2O;

Reference yield: 30.0%

Acetic acid 3-isopropyl-3H-diazirin-3-yl ester (192888-11-2) → 4-methyl-2,3-pentanedione (7493-58-5) + 3,4-diacetoxy-2,5-dimethyl-hexane (79190-67-3) + 1-acetyloxy-2-methylpropene (14478-14-9)

Guidance literature:

In pentane; at 25 ℃; for 0.25h; Yield given; Irradiation;

DOI:10.1016/S0040-4039(97)00936-2

Reference yield: 19.0%

acetic anhydride (108-24-7) + isobutyraldehyde (78-84-2) → 4-methyl-2,3-pentanedione (7493-58-5) + 2,5-dimethyl-hexane-3,4-dione (4388-87-8)

Guidance literature:

cobalt(II) chloride; In acetonitrile; at 20 ℃; for 24h;

DOI:10.1021/jo00072a041

upstream raw materials:

4-methyl-pent-3-en-2-one

3-isonitroso-4-methyl-2-pentanone

4-methyl-2-pentanone

3,4-epoxy-4-methyl-2-pentanone

Downstream raw materials:

4-methyl-pentane-2,3-dione-bis-phenylhydrazone

2,2,4-trimethyl-1,2-dihydroquinoline

2-isopropyl-3-methyl-quinoxaline 1,4-dioxide

5-hydroxy-4-isopropyl-1-(2-isopropyl-6-methyl-phenyl)-5-methyl-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonitrile

Refernces

• 1、 Moss, Robert A.,Merrer, Dina C.. "Structure-reactivity dependence in the rearrangements of a family of alkylacetoxycarbenes". . p. 8067 - 8070. Retrieved 2007/10/03.
• 2、 Panda,Pati. "Ruthenium(VIII) mediated oxidation of some aliphatic and alicyclic ketones by periodate-ruthenium(III) system in aqueous HClO4 medium". . p. 453 - 460. Retrieved 2007/10/03.