Ethyl acetoacetate-2,4-13C2

Base Information

• Chemical Name: Ethyl acetoacetate-2,4-13C2
• CAS No.: 77504-74-6
• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 132.122
• European Community (EC) Number: 687-865-3
• DSSTox Substance ID: DTXSID60480001
• Wikidata: Q82314454
• Mol file: 77504-74-6.mol

Synonyms:Ethyl acetoacetate-2,4-13C2;77504-74-6;Ethyl 3-oxobutanoate-2,4-13C2;ethyl 3-oxo(2,4-13C2)butanoate;SCHEMBL1331762;Ethyl acetoacetate(2,4-13c2);DTXSID60480001;AKOS015915630;Ethyl acetoacetate-2,4-13C2, 99 atom % 13C

Chemical Property of Ethyl acetoacetate-2,4-13C2

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:

99.90% ^*data from raw suppliers

EthylAcetoacetate-13C2 ^*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: CCOC(=O)[13CH2]C(=O)[13CH3]

Technology Process of Ethyl acetoacetate-2,4-13C2

There total 1 articles about Ethyl acetoacetate-2,4-13C2 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: 7.0%

ethyl <2-13C>acetate (58735-82-3) → ethyl (2,4-(13)C)acetoacetate (77504-74-6)

Guidance literature:

With potassium hydride; In cyclohexane; for 3h; Heating;

DOI:10.1021/ja00064a018

Reference yield:

cellotriose (6401-81-6,17659-52-8,19141-16-3,20702-55-0,52485-13-9,69429-19-2,80446-86-2,80446-87-3,94799-30-1,94799-74-3,113158-51-3,118396-93-3,121153-20-6,133267-59-1,142185-35-1) + ethyl (2,4-(13)C)acetoacetate (77504-74-6) → C10(13)C2H18O7

Guidance literature:

In 1,4-dioxane-d8; at 110 ℃; for 9h;

DOI:10.1002/ejoc.200700717

Reference yield:

methyl 2-{(4-nitrophenyl)methylene}-3-oxobutyrate (40641-47-2) + ethyl (2,4-(13)C)acetoacetate (77504-74-6) → 1,4-dihydro-4-(4-nitrophenyl)-2,6-dimethyl-3-(ethoxycarbonyl)-5-(methoxycarbonyl)pyridine (13C-3,2-Me)

Guidance literature:

With pyridine; 4 A molecular sieve; polysterene-based acid-cleavable PAL amine resin; trifluoroacetic acid; Yield given. Multistep reaction; 1) CH₂Cl₂, rt, 3 d; 2) 45 deg C, 24 h; 3) THF, 1.5 h; further resin: Rink resin;

DOI:10.1021/jo951706s

upstream raw materials:

ethyl <2-13C>acetate