3-Methyl-2-buten-1-ol-d6

Base Information

• Chemical Name: 3-Methyl-2-buten-1-ol-d6
• CAS No.: 53439-16-0
• Molecular Formula: C5H4D6O
• Molecular Weight: 92.169270668
• DSSTox Substance ID: DTXSID80482648
• Mol file: 53439-16-0.mol

Synonyms:53439-16-0;Prenol-d6;3-Methyl-2-buten-1-ol-d6;3-Methyl-2-buten-1-ol-d6 (d5 Major);4,4,4-trideuterio-3-(trideuteriomethyl)but-2-en-1-ol;3-Methyl-2-buten-1-ol-d6 (d5 Major)(Contain ~3per cent d0);(Contain ~3% d0);3-Methyl-2-buten-1-ol-d6 (d5 Major)(Contain ~3% d0);DTXSID80482648

Chemical Property of 3-Methyl-2-buten-1-ol-d6

Chemical Property:

• PSA: 20.23000
• LogP: 0.94490
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 92.110825414
• Heavy Atom Count: 6
• Complexity: 51

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-2-buten-1-ol-d6 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=CCO)C
• Isomeric SMILES: [2H]C([2H])([2H])C(=CCO)C([2H])([2H])[2H]
• Uses: Important compounds in coffee aroma

Technology Process of 3-Methyl-2-buten-1-ol-d6

There total 2 articles about 3-Methyl-2-buten-1-ol-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: 77.0%

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) → [4,4′-2H6]-3-methyl-2-butenol (53439-16-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 0 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tetlet.2020.152642

Reference yield:

→ [4,4′-2H6]-3-methyl-2-butenol (53439-16-0)

Guidance literature:

aus Verb. 9;

DOI:10.1021/ja00825a029

Reference yield: 71.0%

2-hydroxybromobenzene (95-56-7) + [4,4′-2H6]-3-methyl-2-butenol (53439-16-0) → O-(3-trideuteriomethyl-4,4,4-trideuterio-2-buten-1-yl)-2-bromophenol (290374-18-4)

Guidance literature:

With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 23 ℃; for 17.5h;

DOI:10.1139/v00-011

upstream raw materials:

ethyl 3,3,3-[⁽²⁾H,⁽²⁾H,⁽²⁾H]-methyl [4,4,4-⁽²⁾H,⁽²⁾H,⁽²⁾H]-but-2-enoate

Downstream raw materials:

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

C₁₄H₁₃⁽²⁾H₆BrO₃