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16th August 2013 @ 09:24

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Compound

ChemSpider ID  29303503
*#Name of Compound mol file
Structure_167.mol
 

Description and Tags

Description Compound 167 in A.Henderson's thesis
Tags (separated by comma)  

Identifiers

*Chemical Name 2-(4,4-Bis(methoxymethyl)-2-methylcyclopentyl)ethanol
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
HNMR_167.jdx
HNMR  

1H NMR: dH (300 MHz, CDCl3) 3.80–3.49 (2H, m, H-7), 3.32 (6H, s, H-11,12), 3.23–3.12 (4H, m, H-9,10), 2.01–1.59 (5H, m), 1.57–1.14 (3H, m), 0.94 (3H, d, J6.2 Hz, H-8)

Y  
HNMR_167.pdf
Spectrum 2  
CNMR_167.jdx
CNMR  

13C NMR: dC (75 MHz, CDCl3) 77.88 (CH2), 77.81 (CH2), 62.09 (CH2, C-7), 59.18 (CH3, C-11,12), 45.34 (C, C-1), 43.22 (CH), 41.56 (CH2), 39.99 (CH), 39.33 (CH2), 36.90 (CH2), 17.97 (CH3, C-8)

Y  
CNMR_167.pdf
Spectrum 3  
CDEPT135NMR_167.jdx
CNMR   Y  
CDEPT135NMR_167.pdf
Spectrum 4   ESI+ mass spectrum  

LRMS: (CI) m/z 217.1 ([M+H]+, 100%), 185.1 ([M−CH3O]+, 10%), 153.0 ([M−C2H702]+, 94%), 151.9 ([M−C2H8O2]+, 83%), 139.0 ([M− C3H9O2]+, 57%), 125.0 ([M−C4H11O2]+, 78%), 120.9 ([M−C7H11]+, 80%), 109.0 ([M−C4H11O3]+, 48%)

Y  
LRMS.gif
Spectrum 5   ESI+ mass spectrum  

HRMS: (ES+) Calculated for C12H24NaO3: 239.1618 Da, found: 239.1615 Da

Y  
HRMS.gif
Spectrum 6   Infrared  

IR: nmax (neat)/cm−1 3374 (br), 2948 (sh), 2923 (w), 2824 (sh), 2868 (m), 1104 (s)

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

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
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Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
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Experimental Optical Rotation      
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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      
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Symptoms      
Target Organs      
Therapeutical Effect      
Toxicity      
Attached Files
CDEPT135NMR_167.jdx
CDEPT135NMR_167.pdf
CNMR_167.jdx
CNMR_167.pdf
HNMR_167.jdx
HNMR_167.pdf
HRMS.gif
IR.gif
LRMS.gif
Structure_167.mol