Ethyl 3-Methyl-2-butenoate-d6

Base Information

• Chemical Name: Ethyl 3-Methyl-2-butenoate-d6
• CAS No.: 53439-15-9
• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 134.123
• DSSTox Substance ID: DTXSID60482505
• Mol file: 53439-15-9.mol

Synonyms:Ethyl 3-Methyl-2-butenoate-d6;53439-15-9;ethyl 4,4,4-trideuterio-3-(trideuteriomethyl)but-2-enoate;DTXSID60482505;AKOS030242403

Chemical Property of Ethyl 3-Methyl-2-butenoate-d6

Chemical Property:

• PSA: 26.30000
• LogP: 1.51570
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 134.121390097
• Heavy Atom Count: 9
• Complexity: 121

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 3-Methyl-2-butenoate-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C=C(C)C
• Isomeric SMILES: [2H]C([2H])([2H])C(=CC(=O)OCC)C([2H])([2H])[2H]
• Uses: Volatile metabolites originating from mold growth on wall paper.

Technology Process of Ethyl 3-Methyl-2-butenoate-d6

There total 3 articles about Ethyl 3-Methyl-2-butenoate-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: 86.6%

diethoxyphosphoryl-acetic acid ethyl ester (867-13-0) + [(2)H6]acetone (666-52-4) → ethyl 3,3,3-[(2)H,(2)H,(2)H]-methyl [4,4,4-(2)H,(2)H,(2)H]-but-2-enoate (53439-15-9)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at -5 - 20 ℃;

Reference yield:

[(2)H6]acetone (666-52-4) + ethyl (triphenylphosphoranylidene)acetate (1099-45-2) → ethyl 3,3,3-[(2)H,(2)H,(2)H]-methyl [4,4,4-(2)H,(2)H,(2)H]-but-2-enoate (53439-15-9)

Guidance literature:

DOI:10.1021/jo00869a051

Reference yield:

→ ethyl 3,3,3-[(2)H,(2)H,(2)H]-methyl [4,4,4-(2)H,(2)H,(2)H]-but-2-enoate (53439-15-9)

Guidance literature:

Aceton-d6 mit Triaethylphosphonoacetat;

DOI:10.1021/ja00825a029

upstream raw materials:

[⁽²⁾H₆]acetone

ethyl (triphenylphosphoranylidene)acetate

diethoxyphosphoryl-acetic acid ethyl ester

Downstream raw materials:

C₁₄H₁₃⁽²⁾H₆BrO₃

O-(3-trideuteriomethyl-4,4,4-trideuterio-2-buten-1-yl)-2-bromophenol

[4,4′-²H₆]-3-methyl-2-butenol

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