Ethyl acetoacetate-1,3-13C2

Base Information

• Chemical Name: Ethyl acetoacetate-1,3-13C2
• CAS No.: 77504-73-5
• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 132.122
• European Community (EC) Number: 685-819-7
• DSSTox Substance ID: DTXSID00480000
• Wikidata: Q82314451
• Mol file: 77504-73-5.mol

Synonyms:Ethyl acetoacetate-1,3-13C2;77504-73-5;ethyl 3-oxo(1,3-13C2)butanoate;Ethyl 3-oxobutanoate-1,3-13C2;SCHEMBL1332259;Ethyl acetoacetate(1,3-13c2);DTXSID00480000;AKOS015915594;Ethyl acetoacetate-1,3-13C2, 99 atom % 13C

Chemical Property of Ethyl acetoacetate-1,3-13C2

Chemical Property:

• Melting Point: −43 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)
• Boiling Point: 181 °C(lit.)
• Flash Point: 184 °F
• PSA: 43.37000
• Density: 1.037 g/mL at 25 °C
• LogP: 0.52860
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 132.06970385
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

99% by CP; 99% atom 13C ^*data from raw suppliers

Ethyl acetoacetate-1,3-13C2 99 atom % 13C ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38-41
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)C
• Isomeric SMILES: CCO[13C](=O)C[13C](=O)C

Technology Process of Ethyl acetoacetate-1,3-13C2

There total 1 articles about Ethyl acetoacetate-1,3-13C2 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:

ethyl acetate-1-13C (3424-59-7) → ethyl acetoacetate-2,4-13C2 (77504-73-5)

Guidance literature:

With diethyl ether; triphenylmethyl sodium;

Reference yield:

ethyl acetoacetate-2,4-13C2 (77504-73-5) + (4-bromobenzyl)dimethylamine (6274-57-3) → C12(13)CH19NO2

Guidance literature:

With potassium phosphate monohydrate; palladium diacetate; di-tert-butyl (2'-methyl-[1,1'-biphenyl]-2-yl)phosphine; In toluene; at 80 - 105 ℃; for 5h; Inert atmosphere;

DOI:10.1002/anie.201205201

upstream raw materials:

ethyl acetate-1-13C