Ethyl acetate-1-13C

Base Information

• Chemical Name: Ethyl acetate-1-13C
• CAS No.: 3424-59-7
• Molecular Formula: C4H8O2
• Molecular Weight: 89.0953
• European Community (EC) Number: 686-133-0
• DSSTox Substance ID: DTXSID80480447
• Wikidata: Q82315211
• Mol file: 3424-59-7.mol

Synonyms:Ethyl acetate-1-13C;3424-59-7;Ethyl acetate(1-13c);DTXSID80480447;AKOS015915703;Ethyl acetate-1-13C, 99 atom % 13C

Chemical Property of Ethyl acetate-1-13C

Chemical Property:

• Vapor Pressure: 73 mm Hg ( 20 °C)
• Melting Point: -84 °C
• Refractive Index: n20/D 1.372(lit.)
• Boiling Point: 76-77 °C at 760 mmHg
• Flash Point: 26 °C
• PSA: 26.30000
• Density: 0.898 g/cm³
• LogP: 0.56940
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 89.055784329
• Heavy Atom Count: 6
• Complexity: 49.5

Purity/Quality:

99% ^*data from raw suppliers

ETHYL ACETATE (1-13C) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36-66-67
• Safety Statements: 16-26-33

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl acetate-1-13C

There total 9 articles about Ethyl acetate-1-13C 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:

[1-13C]vinyl acetate → ethyl acetate-1-13C (3424-59-7) + ethane (74-84-0) + ethene (74-85-1)

Guidance literature:

With hydrogen; 0.97 wt.% Rh/TiO₂; In d⁽⁴⁾-methanol; Reagent/catalyst; Catalytic behavior;

DOI:10.1002/cphc.202100156

Reference yield:

C2(13)C2H8O2 → ethyl acetate-1-13C (3424-59-7)

Guidance literature:

In methanol; water; at 90 ℃; for 0.00416667h;

Reference yield:

[1-13C]vinyl acetate → ethyl acetate-1-13C (3424-59-7)

Guidance literature:

With [(bicyclo[2.2.1]hepta-2,5-diene)(1,4-bis(diphenylphosphino)butane)rhodium(I)] tetrafluoroborate; In d⁽⁴⁾-methanol; at 40 ℃; under 5320.36 Torr; Inert atmosphere;

DOI:10.1002/anie.201600521

upstream raw materials:

sodium acetate

ethyl iodide

diethyl sulfate

triethyl phosphite

Downstream raw materials:

sodium acetate

C₁₁⁽¹³⁾C₂H₂₄O₃

1,4-dimethyl-[1-13C]cyclohexanol

ethyl acetoacetate-2,4-¹³C₂

Refernces

• 1、 McCormick, Jeffrey,Korchak, Sergey,Mamone, Salvatore,Ertas, Yavuz N.,Liu, Zhiyu,Verlinsky, Luke,Wagner, Shawn,Gl?ggler, Stefan,Bouchard, Louis-S.. "More Than 12 % Polarization and 20 Minute Lifetime of 15N in a Choline Derivative Utilizing Parahydrogen and a Rhodium Nanocatalyst in Water". . p. 10692 - 10696. Retrieved 2018.
• 2、 Salnikov, Oleg G.,Chukanov, Nikita V.,Kovtunova, Larisa M.,Bukhtiyarov, Valerii I.,Kovtunov, Kirill V.,Shchepin, Roman V.,Koptyug, Igor V.,Chekmenev, Eduard Y.. "Heterogeneous 1H and 13C Parahydrogen-Induced Polarization of Acetate and Pyruvate Esters". . p. 1389 - 1396. Retrieved 2021/05/31.