beta-Thujene

Base Information

• Chemical Name: beta-Thujene
• CAS No.: 28634-89-1
• Molecular Formula: C₁₀H₁₆
• Molecular Weight: 136.237
• Nikkaji Number: J101.190A
• Wikidata: Q408209
• Mol file: 28634-89-1.mol

Synonyms:beta-Thujene;2-Thujene;Bicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-;28634-89-1;.beta.-Thujene;4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hex-2-ene;CHEBI:138047;1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene;C21702;4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene;Q408209;4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

Chemical Property of beta-Thujene

Chemical Property:

• Boiling Point: 151.4±7.0 °C(Predicted)
• PSA: 0.00000
• Density: 0.822 g/cm3(Temp: 25 °C)
• LogP: 0.00000
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 136.125200510
• Heavy Atom Count: 10
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C=CC2(C1C2)C(C)C

Technology Process of beta-Thujene

There total 3 articles about beta-Thujene 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: 80.0%

Methanesulfonic acid (1S,3S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-yl ester (177324-96-8) → α-thujene (563-34-8,2867-05-2,3917-48-4,75715-79-6) + (+)-(1S,4SR,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hex-2-ene (15464-04-7,18767-58-3,18767-59-4,21747-99-9,28634-89-1)

Guidance literature:

With potassium hydroxide; 18-crown-6 ether; In toluene; at 100 ℃; for 4h; Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1016/0968-0896(96)00020-X

Reference yield:

(-)-thujone p-tosylhydrazone (18791-12-3) → α-thujene (563-34-8,2867-05-2,3917-48-4,75715-79-6) + (+)-(1S,4SR,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hex-2-ene (15464-04-7,18767-58-3,18767-59-4,21747-99-9,28634-89-1) + (+)-(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hex-2-ene (21747-99-9)

Guidance literature:

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

DOI:10.1021/jo0609430

Reference yield:

(+)-isothujone p-tosylhydrazone (33741-33-2) → α-thujene (563-34-8,2867-05-2,3917-48-4,75715-79-6) + (+)-(1S,4SR,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hex-2-ene (15464-04-7,18767-58-3,18767-59-4,21747-99-9,28634-89-1) + (+)-(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hex-2-ene (21747-99-9)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; hexane; at 140 ℃; under 13 Torr; Product distribution;

DOI:10.1021/jo0609430

upstream raw materials:

Methanesulfonic acid (1S,3S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-yl ester

(-)-thujone p-tosylhydrazone

(+)-isothujone p-tosylhydrazone

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