3-Ethyl-2,4-pentanedione

Base Information

• Chemical Name: 3-Ethyl-2,4-pentanedione
• CAS No.: 1540-34-7
• Molecular Formula: C7H12O2
• Molecular Weight: 128.171
• Hs Code.: 2914190090
• European Community (EC) Number: 216-272-0
• NSC Number: 73741
• UNII: 7GK69H2R84
• DSSTox Substance ID: DTXSID30165510
• Nikkaji Number: J100.355K
• Wikidata: Q63393699
• ChEMBL ID: CHEMBL1650634
• Mol file: 1540-34-7.mol

Synonyms:3-Ethyl-2,4-pentanedione;1540-34-7;3-Ethylpentane-2,4-dione;3-Acetyl-2-pentanone;2,4-PENTANEDIONE, 3-ETHYL-;3-Ethylacetylacetone;EINECS 216-272-0;3-Ethyl-4-hydroxy-3-penten-3-one;NSC-73741;NSC73741;2, 3-ethyl-;3-ethyl-2,4-pentandione;3-ethyl-pentane-2,4-dione;SCHEMBL329299;CHEMBL1650634;DTXSID30165510;7GK69H2R84;MFCD00008764;NSC 73741;AKOS005206907;AS-58341;CS-0095587;E0405;FT-0615646;EN300-21830;D90505;A809494;J-009062;Q63393699;Z119984130

Chemical Property of 3-Ethyl-2,4-pentanedione

Chemical Property:

• Appearance/Colour: Transparent liquid 1-Bromo-3,5-dimethylbenzene
• Vapor Pressure: 0.0257mmHg at 25°C
• Melting Point: 26.25°C (estimate)
• Refractive Index: n20/D 1.442(lit.)
• Boiling Point: 175.9 °C at 760 mmHg
• PKA: pK1:11.34 (25°C)
• Flash Point: 60.2 °C
• PSA: 34.14000
• Density: 0.953g/cm³
• LogP: 1.19060
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 113

Purity/Quality:

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

3-Ethyl-2,4-pentanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C(=O)C)C(=O)C
• Uses: 3-Ethyl-2,4-pentanedione has been used in the preparation of:N,N,N,N-tetradentate macrocyclic ligandvanadyl 3-ethylacetylacetonate, its effects in non-ketotic, streptozotocin-diabetic rats has been studied

Technology Process of 3-Ethyl-2,4-pentanedione

There total 19 articles about 3-Ethyl-2,4-pentanedione 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: 94.0%

ethyl iodide (75-03-6) + acetylacetone (123-54-6,81235-32-7) → 3-ethyl-2,4-pentanedione (1540-34-7)

Guidance literature:

With potassium carbonate; In acetone; for 24h; Inert atmosphere; Schlenk technique; Reflux;

DOI:10.1002/chem.201804333

Reference yield: 87.0%

1,1-diacetylcyclopropane (695-70-5) → 3,3-dimethyl-2,4-pentanedione (3142-58-3) + 3-ethyl-2,4-pentanedione (1540-34-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 1h; Ambient temperature;

Reference yield:

ethene (74-85-1) + acetylacetone (123-54-6,81235-32-7) → 3-ethyl-2,4-pentanedione (1540-34-7)

Guidance literature:

With C₃₃H₃₁NP₂Pd⁽²⁺⁾*2F₆Sb⁽¹⁺⁾; In nitromethane-d3; at 25 ℃; for 24h; under 750.075 Torr; Autoclave;

DOI:10.1021/om1006787

upstream raw materials:

ethyl iodide

acetylacetone

1,1-diacetylcyclopropane

3,3-diacetylpropyl mercury chloride

Downstream raw materials:

pentane-2,3-dione-3-phenylhydrazone

ethyl 3,5-dimethyl-4-ethylpyrrole-2-carboxylate

Pentane-2,3-dione 3-(p-tolylhydrazone)

4-ethyl-3,5-dimethyl-1-phenyl-1H-pyrazole

Refernces

• 1、 Denney,Saferstein. "-". . p. 1839. Retrieved 1966.
• 2、 Momin, Aurlien,Carter, Lee,Yang, Yi,McDonald, Robert,Essafi, Stphanie,Nief, Franois,Del Rosal, Iker,Sella, Andrea,Maron, Laurent,Takats, Josef. "To bend or not to bend: Experimental and computational studies of structural preference in Ln(TpiPr2)2 (Ln = Sm, Tm)". . p. 12066 - 12075. Retrieved 2014.
• 3、 Nurttila, Sandra S.,Brenner, Wolfgang,Mosquera, Jesús,van Vliet, Kaj M.,Nitschke, Jonathan R.,Reek, Joost N. H.. "Size-Selective Hydroformylation by a Rhodium Catalyst Confined in a Supramolecular Cage". supporting information. p. 609 - 620. Retrieved 2019/01/04.