Ethyl acetate-d8

Base Information

• Chemical Name: Ethyl acetate-d8
• CAS No.: 117121-81-0
• Molecular Formula: C4D8O2
• Molecular Weight: 96.15
• European Community (EC) Number: 686-057-8
• DSSTox Substance ID: DTXSID40584117
• Nikkaji Number: J2.238.411B
• Wikidata: Q82475750
• Mol file: 117121-81-0.mol

Synonyms:Ethyl acetate-d8;117121-81-0;Ethyl-d5 acetate-d3;1,1,2,2,2-pentadeuterioethyl 2,2,2-trideuterioacetate;Acetic-2,2,2-d3 acid, ethyl-1,1,2,2,2-d5 ester;ethyl acetate D8;DTXSID40584117;MFCD00190440;AKOS015910572;(~2~H_5_)Ethyl (~2~H_3_)acetate;(1,1,2,2,2-?H?)ethyl (?H?)acetate;D99474;Ethyl acetate-d8, 99.5 atom % D, 99% (CP);J-003508;ACETIC-2,2,2-D3 ACID,ETHYL-1,1,2,2,2-D5 ESTER

Chemical Property of Ethyl acetate-d8

Chemical Property:

• Vapor Pressure: 112mmHg at 25°C
• Melting Point: -84 °C
• Refractive Index: n20/D 1.369(lit.)
• Boiling Point: 73.9 °C at 760 mmHg
• Flash Point: -3 °C
• PSA: 26.30000
• Density: 0.98 g/cm³
• LogP: 0.56940
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 96.102643461
• Heavy Atom Count: 6
• Complexity: 49.5

Purity/Quality:

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

Ethyl acetate-d8 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 36/37/38-67-66-36-11
• Safety Statements: 16-26-36/37/39-33

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)OC([2H])([2H])C([2H])([2H])[2H]
• Uses: Ethyl acetate-d8 was used as one of the analytical standards during the quantification of volatile components present in extra virgin olive oil (EVOO) samples.

Technology Process of Ethyl acetate-d8

There total 2 articles about Ethyl acetate-d8 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:

ethanol-d6 (1516-08-1) + tetradeuterioacetic acid (1186-52-3) → deuterated ethyl acetate (117121-81-0)

Guidance literature:

In benzene;

DOI:10.1016/0022-2860(88)80246-1

Reference yield:

iodoethane-d5 (6485-58-1) → deuterated ethyl acetate (117121-81-0)

Guidance literature:

DOI:10.1016/S0040-4039(00)01671-3

Reference yield: 74.0%

deuterated ethyl acetate (117121-81-0) + tert-butyl (3-((5-acetyl-2-(methylthio)pyrimidin-4-yl)amino)phenyl)carbamate (1584151-18-7) → tert-butyl(3-(6-deuterio-2-(methylthio)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)carbamate (1584151-48-3) + tert-butyl (3-(2-(methylthio)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)carbamate (1584151-29-0)

Guidance literature:

deuterated ethyl acetate; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 0.416667h; Inert atmosphere;

tert-butyl (3-((5-acetyl-2-(methylthio)pyrimidin-4-yl)amino)phenyl)carbamate; In tetrahydrofuran; at 20 ℃; for 2h; Concentration; Inert atmosphere;

DOI:10.1021/jo500284n

upstream raw materials:

ethanol-d6

tetradeuterioacetic acid

iodoethane-d5

Downstream raw materials:

tert-butyl(3-(6-deuterio-2-(methylthio)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)carbamate

tert-butyl (3-(2-(methylthio)-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)carbamate