Ethanol-d6

Base Information

• Chemical Name: Ethanol-d6
• CAS No.: 1516-08-1
• Molecular Formula: C2D6O
• Molecular Weight: 52.0214
• Hs Code.: 28459000
• European Community (EC) Number: 216-162-2
• DSSTox Substance ID: DTXSID80934298
• Nikkaji Number: J206.722F
• Wikipedia: Deuterated_ethanol
• Wikidata: Q1101193
• Mol file: 1516-08-1.mol

Synonyms:Ethanol-d6;1516-08-1;(2H6)Ethanol;ETHANOL-D6 (9CI);1,1,1,2,2-pentadeuterio-2-deuteriooxyethane;Ethyl-d5 alcohol-d;EthanolD6;deuterated ethanol;[2H6]ethanol;Ethanol D6 anhydrous;EINECS 216-162-2;Hexadeuteroethanol;MFCD00051020;Ethyl alcohol-d6;Ethanol D6;Ethanol-d6-;Ethanol D6 >99%;C2D6O;Ethyl-d5 alcohol-d, anhydrous;C2-D6-O;DTXSID80934298;CHEBI:193043;(~2~H_5_)Ethan(~2~H)ol;BAA51608;CS-CE-00835;Ethanol-d6, 99.96 atom % D;AKOS015903638;CS-T-54280;AS-75451;Ethanol-d6, 95% in D2O, 99 atom % D;Ethanol-d6, anhydrous, >=99.5 atom % D;J-008826;Q1101193

Chemical Property of Ethanol-d6

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 82.8mmHg at 25°C
• Melting Point: -130 °C(lit.)
• Refractive Index: n20/D 1.358(lit.)
• Boiling Point: 72.6 °C at 760 mmHg
• Flash Point: 8.9 °C
• PSA: 20.23000
• Density: 0.892 g/mL at 25 °C
• LogP: -0.00140
• Storage Temp.: Flammables area
• Sensitive.: Hygroscopic
• Solubility.: All Organic Solvents
• Water Solubility.: Soluble in water.
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 52.079525286
• Heavy Atom Count: 3
• Complexity: 2.8

Purity/Quality:

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

Ethanol-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11
• Safety Statements: 7-16-2017/7/16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCO
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])O[2H]
• Uses: Ethanol-d_6, is employed as an NMR solvent. It is used as pharmaceutical intermediate.

Technology Process of Ethanol-d6

There total 8 articles about Ethanol-d6 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: 63.0%

[D3]acetonitrile (2206-26-0) + [(Ph2PC6H4CH2S)2(C2H4)Ni-COCH3]BPh4 → ethanol-d6 (1516-08-1) + 2,2,2-trideuteroethanol (1759-87-1) + acetaldehyde-2,2,2-d3 (19901-15-6) + ethanol-d3 (22544-42-9) + ((Ph2PC6H4CH2S)2(C2H4))Ni + acetaldehyde (75-07-0,9002-91-9)

Guidance literature:

With tetrabutylammonium borohydride; for 0.0833333h; Inert atmosphere; Schlenk technique; Glovebox;

DOI:10.1021/acs.organomet.7b00472

Reference yield:

Dimethyl ether (115-10-6,157621-61-9) + carbon dioxide (124-38-9,18923-20-1) → ethanol-d6 (1516-08-1) + d(4)-methanol (811-98-3) + carbon monoxide (201230-82-2)

Guidance literature:

With tris(triphenylphosphine)ruthenium(II) chloride; deuterium; cobalt(II) iodide; lithium iodide; at 180 ℃; for 12h;

DOI:10.1039/c7gc02807e

Reference yield:

Dimethyl ether (115-10-6,157621-61-9) + carbon dioxide (124-38-9,18923-20-1) → ethanol-d6 (1516-08-1) + deuteromethanol (1455-13-6) + carbon monoxide (201230-82-2)

Guidance literature:

With tris(triphenylphosphine)ruthenium(II) chloride; deuterium; cobalt(II) iodide; lithium iodide; at 180 ℃; for 12h;

DOI:10.1039/c7gc02807e

upstream raw materials:

ethanol

[D₃]acetonitrile

Dimethyl ether

carbon dioxide

Downstream raw materials:

ethyl benzoate-D₅

pentadeuteroethyl 4-hydroxybenzoate

C₂₂H₂₁⁽²⁾H₅O₅

bis-pentadeuterioethyl ether

Refernces

• 1、 Ogo, Shuhei,Onda, Ayumu,Iwasa, Yukina,Hara, Kenji,Fukuoka, Atsushi,Yanagisawa, Kazumichi. "1-Butanol synthesis from ethanol over strontium phosphate hydroxyapatite catalysts with various Sr/P ratios". . p. 24 - 30. Retrieved 2012.
• 2、 Zhang, Ailing,Raje, Sakthi,Liu, Jianguo,Li, Xiaoyan,Angamuthu, Raja,Tung, Chen-Ho,Wang, Wenguang. "Nickel-Mediated Stepwise Transformation of CO to Acetaldehyde and Ethanol". . p. 3135 - 3141. Retrieved 2017.
• 3、 Qian, Qingli,Cui, Meng,Zhang, Jingjing,Xiang, Junfeng,Song, Jinliang,Yang, Guanying,Han, Buxing. "Synthesis of ethanol via a reaction of dimethyl ether with CO2 and H2". supporting information. p. 206 - 213. Retrieved 2018/01/12.