3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate

Base Information

• Chemical Name: 3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate
• CAS No.: 13100-81-7
• Molecular Formula: C₁₀H₂₀O₇P₂
• Molecular Weight: 314.212
• DSSTox Substance ID: DTXSID20862405
• Wikidata: Q110077700
• Mol file: 13100-81-7.mol

Synonyms:(C5-H8)mult-C5-H12-O7-P2;38095-90-8;3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate;3,7-dimethylocta-2,6-dienyl phosphono hydrogen phosphate;DTXSID20862405;13100-81-7;FT-0626677

Chemical Property of 3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 314.06842697
• Heavy Atom Count: 19
• Complexity: 431

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C

Technology Process of 3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate

There total 7 articles about 3,7-Dimethylocta-2,6-dienyl phosphono hydrogen phosphate 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%

neryl chloride (20536-36-1) + tris(tetra-n-butylammonium) hydrogen pyrophosphate (76947-02-9) → neryl diphosphate (763-10-0,13100-81-7,16751-02-3)

Guidance literature:

In acetonitrile; for 2h; Ambient temperature;

DOI:10.1021/jo00375a005

Reference yield: 70.0%

dimethylallyl diphosphate (358-72-5) + isopentyl pyrophosphate (358-71-4) → neryl diphosphate (763-10-0,13100-81-7,16751-02-3) + geranyl diphosphate (763-10-0) + isogeranyl diphosphate + hydroxygeranyl diphosphate

Guidance literature:

With Artemisia tridentata chrysanthemyl diphosphate synthase triple mutant I₁₆₁A/G₁₉₄T/N₂₃₅D; In aq. buffer; at 30 ℃; for 2h; pH=7.6; Enzymatic reaction;

DOI:10.1021/jacs.7b07608

Reference yield: 69.0%

dimethylallyl diphosphate (358-72-5) + isopentyl pyrophosphate (358-71-4) → neryl diphosphate (763-10-0,13100-81-7,16751-02-3) + geranyl diphosphate (763-10-0) + farnesyl pyrophosphate (372-97-4,13058-04-3,25744-33-6,27248-37-9,27248-38-0,40716-68-5)

Guidance literature:

With Artemisia tridentata farnesyl diphosphate synthase quintuple mutant A₁₆₁I/T₁₉₄G/F₂₃₁Y/D₂₃₅N/R₃₄₃G; In aq. buffer; at 30 ℃; for 2h; pH=7.6; Enzymatic reaction;

DOI:10.1021/jacs.7b07608

upstream raw materials:

Nerol

neryl chloride

tris(tetra-n-butylammonium) hydrogen pyrophosphate

dimethylallyl diphosphate