(Z)-3,7-Dimethylocta-2,6-diene-1-thiol

Base Information

• Chemical Name: (Z)-3,7-Dimethylocta-2,6-diene-1-thiol
• CAS No.: 61758-03-0
• Molecular Formula: C₁₀H₁₈S
• Molecular Weight: 170.319
• European Community (EC) Number: 262-959-3
• UNII: 7GB9LK5J44
• DSSTox Substance ID: DTXSID801262875
• Metabolomics Workbench ID: 47195
• Mol file: 61758-03-0.mol

Synonyms:Thionerol;(Z)-3,7-Dimethylocta-2,6-diene-1-thiol;7GB9LK5J44;61758-03-0;EINECS 262-959-3;UNII-7GB9LK5J44;(2Z)-3,7-dimethylocta-2,6-diene-1-thiol;2,6-Octadiene-1-thiol, 3,7-dimethyl-, (2Z)-;SCHEMBL3503739;DTXSID801262875;LS-3120;(E)-3,7-Dimethyl-2,6-octadiene-1-thiol;(2Z)-3,7-dimethyl-1-octa-2,6-dienethiol;3,7-Dimethyl-(E)-2,6-Octadiene-1-thiol;3,7-Dimethyl-(2E)-2,6-Octadiene-1-thiol;A824394

Chemical Property of (Z)-3,7-Dimethylocta-2,6-diene-1-thiol

Chemical Property:

• PSA: 38.80000
• LogP: 3.60890
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 170.11292175
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=CCCC(=CCS)C)C
• Isomeric SMILES: CC(=CCC/C(=C\CS)/C)C

Technology Process of (Z)-3,7-Dimethylocta-2,6-diene-1-thiol

There total 15 articles about (Z)-3,7-Dimethylocta-2,6-diene-1-thiol 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: 92.5%

C11H23N2S(1+)*C7H7O3S(1-) → thiogeraniol (38237-00-2,61758-03-0)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃; for 1h; Concentration;

Reference yield: 61.0%

(E)-S-(3,7-dimethylocta-2,6-dien-1-yl)ethanethioate (71173-67-6) → (E)-3,7-dimethylocta-2,6-dienylmercaptan (39067-80-6,61758-03-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃; for 4h;

DOI:10.3390/molecules22010082

Reference yield: 54.0%

trans-geranyl bromide (6138-90-5) → (E)-3,7-dimethylocta-2,6-dienylmercaptan (39067-80-6,61758-03-0)

Guidance literature:

With thiourea; In ethanol; for 3h; Reflux;

DOI:10.1002/anie.201805526

upstream raw materials:

trans-geranyl bromide

toluene-4-sulfonic acid

3,7-dimethylocta-1,6-dien-3-ol

Geraniol

Refernces

• 1、 Oberhauser, Clara,Harms, Vanessa,Seidel, Katja,Schr?der, Benjamin,Ekramzadeh, Kimia,Beutel, Sascha,Winkler, Sven,Lauterbach, Lukas,Dickschat, Jeroen S.,Kirschning, Andreas. "Exploiting the Synthetic Potential of Sesquiterpene Cyclases for Generating Unnatural Terpenoids". supporting information. p. 11802 - 11806. Retrieved 2018/09/10.
• 2、 Schoenauer, Sebastian,Schieberle, Peter. "Structure-Odor Activity Studies on Monoterpenoid Mercaptans Synthesized by Changing the Structural Motifs of the Key Food Odorant 1-p-Menthene-8-thiol". . p. 3849 - 3861. Retrieved 2016/06/01.