Ethyl formate-13C

Base Information

• Chemical Name: Ethyl formate-13C
• CAS No.: 73222-61-4
• Molecular Formula: C3H6 O2
• Molecular Weight: 75.0684
• DSSTox Substance ID: DTXSID30480311
• Nikkaji Number: J1.221.004C
• Wikidata: Q82315008
• Mol file: 73222-61-4.mol

Synonyms:Ethyl formate-13C;73222-61-4;DTXSID30480311;Ethyl formate-13C, 99 atom % 13C

Chemical Property of Ethyl formate-13C

Chemical Property:

• Melting Point: −80 °C(lit.)
• Refractive Index: n20/D 1.359(lit.)
• Boiling Point: 52-54 °C(lit.)
• Flash Point: −3 °F
• PSA: 26.30000
• Density: 0.933 g/mL at 25 °C
• LogP: 0.81520
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 75.040134265
• Heavy Atom Count: 5
• Complexity: 26.1

Purity/Quality:

99% ^*data from raw suppliers

Ethyl formate-13C ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-20/21/22-36/37-20/22
• Safety Statements: 16-26-33-36-24-9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC=O
• Isomeric SMILES: CCO[13CH]=O

Technology Process of Ethyl formate-13C

There total 8 articles about Ethyl formate-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: 70.0%

triethyl phosphate (78-40-0) + sodium (13)C-formate (23102-86-5) → <1-13C>-Ameisensaeure-ethylester (73222-61-4)

Guidance literature:

for 0.5h; Heating;

DOI:10.1021/ja00522a062

Reference yield:

ethanol (64-17-5) + carbon dioxide (1111-72-4) + triethylamine (121-44-8) → [13C]methanol (14742-26-8) + <1-13C>-Ameisensaeure-ethylester (73222-61-4) + (13)CH2O2*C6H15N

Guidance literature:

With hydrogen; at 170 ℃; for 1h;

DOI:10.1039/c8cy00997j

Reference yield:

carbon dioxide (1111-72-4) → [13C]methanol (14742-26-8) + <1-13C>-Ameisensaeure-ethylester (73222-61-4) + [1-13C]diethyl ether (55152-87-9)

Guidance literature:

With tin(II) trifluoromethanesulfonate; hydrogen; cobalt(II) diacetate tetrahydrate; [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine]; In ethanol; at 125 ℃; for 24h; under 67506.8 Torr; Autoclave; Inert atmosphere;

DOI:10.1039/d1gc01049b

upstream raw materials:

triethyl phosphate

sodium ⁽¹³⁾C-formate

ethanol

potassium<13C>formate

Downstream raw materials:

diphenyl-¹³C-carbinol

3-fluorobenzaldehyde-α-¹³C

C₆⁽¹³⁾CH₄BrFO

4-fluoro[α-13C]benzaldehyde

Refernces

• 1、 Han, Buxing,Ke, Zhengang,Li, Ruipeng,Liu, Zhimin,Tang, Minhao,Wang, Huan,Zeng, Wei,Zhao, Yanfei. "Alcohol promoted N -methylation of anilines with CO2/H2over a cobalt catalyst under mild conditions". supporting information. p. 9147 - 9153. Retrieved 2021/11/30.
• 2、 -. "SINGLE CARBON PRECURSOR SYNTHONS". Page/Page column 2-3. . Retrieved 2008/12/04.