Daucene

Base Information

• Chemical Name: Daucene
• CAS No.: 16661-00-0
• Molecular Formula: C15H24
• Molecular Weight: 204.356
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID80937224
• Nikkaji Number: J14.725G
• Wikidata: Q82913430
• Metabolomics Workbench ID: 46925
• Mol file: 16661-00-0.mol

Synonyms:daucene

Chemical Property of Daucene

Chemical Property:

• Vapor Pressure: 0.00815mmHg at 25°C
• Melting Point: 88-89 °C
• Boiling Point: 276.3°C at 760 mmHg
• Flash Point: 108.8°C
• PSA: 0.00000
• Density: 0.9g/cm³
• LogP: 4.86930
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 204.187800766
• Heavy Atom Count: 15
• Complexity: 317

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCC2(CCC(=C2CC1)C(C)C)C

Technology Process of Daucene

There total 7 articles about Daucene 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: 45.0%

(1R,3aS,8aR)-1-Isopropyl-3a,6-dimethyl-1,2,3,3a,4,7,8,8a-octahydro-azulen-1-ol → 3-isopropyl-6,8a-dimethyl-1,2,4,5,7,8-hexahydroazulene (16661-00-0) + (3aR,8aS)-3-Isopropylidene-6,8a-dimethyl-1,2,3,3a,4,5,8,8a-octahydro-azulene + (3aR,8aR)-3-Isopropyl-6,8a-dimethyl-1,3a,4,5,8,8a-hexahydro-azulene

Guidance literature:

With formic acid; In hexane; for 3h; Ambient temperature;

Reference yield: 27.0%

C15H26O (38602-08-3) → C15H24 + 3-isopropyl-6,8a-dimethyl-1,2,4,5,7,8-hexahydroazulene (16661-00-0)

Guidance literature:

With triethylamine; Methanesulfonic anhydride; In benzene; at 20 ℃; for 6h;

DOI:10.1021/jo801199s

Reference yield:

(1R,3aS,4S,6aS)-3a-Hydroxy-1,4-dimethyl-octahydro-1,4-ethano-pentalen-7-one → 3-isopropyl-6,8a-dimethyl-1,2,4,5,7,8-hexahydroazulene (16661-00-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 91 percent / Al(i-PrO)3 / propan-2-ol / 720 h / Heating

2: 89 percent / pyridine / Ambient temperature

3: pentane / 1 h / Ambient temperature

4: 3 percent Turnov_. / SOCl₂ / pyridine / 1 h / 0 °C / other reagent, solvent, temperature

With thionyl chloride; aluminum isopropoxide; In pyridine; isopropyl alcohol; pentane;

upstream raw materials:

C₁₅H₂₆O

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