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25th July 2013 @ 13:42

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Compound

ChemSpider ID  29272381
*#Name of Compound mol file  
Structure_99.mol

Description and Tags

Description Compound 99 in A.Henderson's Thesis
Tags (separated by comma)  zirconocene tricyclations

Identifiers

*Chemical Name Trimethyl(4-(3-pentylidene-2-styrylcyclopentyl)but-1-ynyl)silane
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
HNMR_99.jdx
HNMR  

1H NMR: dH (300 MHz, CDCl3) 7.46–7.16 (5H, m, H-14,15,16), 6.38 (1H, d, J 15.7 Hz, H-12), 5.97 (1H, dd, J 15.7, 8.8 Hz, H-11), 5.13 (1H, tq, J 7.1, 2.4 Hz, H‑17), 2.67 (1H, ddd, J 9.5, 8.8, 2.4 Hz, H-2), 2.41 (1H, m), 2.34–2.14 (3H, m), 2.10–1.92 (3H, m), 1.86 (1H, m), 1.72 (1H, m), 1.45 (1H, m), 1.38–1.17 (5H, m), 0.89 (3H, t, J 6.6 Hz, H-21), 0.15 (9H, s, H-10)

AH Thesis_2011_pp145-167.pdf
Y  
HNMR_99.pdf
Spectrum 2  
CNMR_99.jdx
CNMR  

13C NMR: dC (75 MHz, CDCl3) 144.67 (C), 137.69 (C), 132.73 (CH), 131.44 (CH), 128.47 (2 × CH), 126.90 (CH), 126.08 (2 × CH), 122.92 (CH), 107.67 (C, C-8), 84.25 (C, C-9), 55.65 (CH), 46.16 (CH), 32.97 (CH2), 31.73 (CH2), 30.83 (CH2), 28.99 (CH2), 28.21 (CH2), 22.42 (CH2), 18.72 (CH2), 14.01 (CH3, C-21), 0.14 (CH3, C‑10)

Y  
CNMR_99.pdf
Spectrum 3  
CDEPT135NMR_99.jdx
CNMR   Y  
CDEPT135NMR_99.pdf
Spectrum 4   Electron Impact  

LRMS: (EI): m/z 364.0 ([M]+, 2%), 321.0 ([M−C3H7]+, 3%), 307.0 ([M−C4H9]+, 14%), 291.1 ([M−C3H9Si]+, 19%), 261.1 ([M−C8H7]+, 1%), 253.0 ([M−C6H11Si]+, 2%), 239.0 ([M−C7H13Si]+, 1%), 73.0 ([M−C22H27]+, 100%)

Y  
EI_MS.gif
Spectrum 5   Electron Impact  

HRMS: (EI) Calculated for C25H36Si: 364.25863 Da, found: 364.25848 Da

Y  
HRMS.gif
Spectrum 6   Infrared  

IR: nmax (neat)/cm−1 3026 (w), 2955 (w), 2925 (w), 2857 (sh), 2173 (w), 838 (s)

Y  
IR.gif
Spectrum 7          
Spectrum 8          
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
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Experimental Optical Rotation      
Experimental Refraction Index      
Experimental Solubility      
Experimental Vapor Pressure      
Non Water Solubility      
Non Water Solubility      

Spectroscopy

Property Value Unit Comments
Lambda Max      

Miscellaneous

Property Value Unit Comments
Appearance Colourless Oil    
Bio Activity      
Chemical Class      
Compound Source      
Drug Status      
Exposure Limits      
Exposure Limits Niosh Rel      
Exposure Routes      
First-Aid      
Incompatability      
Personal Protection      
Safety      
Stability      
Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
CDEPT135NMR_99.jdx
CDEPT135NMR_99.pdf
CNMR_99.jdx
HNMR_99.jdx
CNMR_99.pdf
HNMR_99.pdf
IR.gif
Structure_99.mol
EI_MS.gif
HRMS.gif