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16th August 2013 @ 09:59

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Compound

ChemSpider ID  29303517
*#Name of Compound mol file
Structure_171a.mol
 

Description and Tags

Description Compound 171a in A.Henderson's thesis
Tags (separated by comma)  

Identifiers

*Chemical Name 2-((1R,2S,3aR,7aR)-2-Butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl)ethanol
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1  
HNMR_171a.jdx
HNMR  

1H NMR: dH (400 MHz, CDCl3) 5.72–5.62 (2H, m, H-4,5), 3.72 (2H, t, J 7.2 Hz, H‑11), 2.35–2.15 (2H, m), 1.89–1.01 (16H, m), 0.90 (3H, t, J 6.9 Hz, H-15)

Y  
HNMR_171a.pdf
Spectrum 2  
CNMR_171a.jdx
CNMR  

13C NMR: dC (101 MHz, CDCl3) 127.31 (CH), 126.93 (CH), 62.02 (CH2, C-11), 48.89 (CH), 48.16 (CH), 43.67 (CH), 40.15 (CH), 37.99 (CH2), 37.10 (CH2), 37.04 (CH2), 32.32 (CH2), 31.72 (CH2), 30.80 (CH2), 22.93 (CH2), 14.15 (CH3, C-15)

Y  
CNMR_171a.pdf
Spectrum 3  
CDEPT135NMR_171a.jdx
CNMR   Y  
CDEPT135NMR_171a.pdf
Spectrum 4   ESI+ mass spectrum  

HRMS: (ES+) Calculated for C15H26NaO: 245.1876 Da, found: 245.1877 Da

Y  
HRMS.gif
Spectrum 5   Infrared  

IR: nmax (neat)/cm−1 3323 (br), 3020 (w), 2955 (sh), 2920 (m), 2875 (sh), 2858 (sh)

Y  
IR.gif
Spectrum 6          
Spectrum 7          
Spectrum 8          
Spectrum 9          
Spectrum 10          

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point      
Experimental Flash Point      
Experimental Freezing Point      
Experimental Gravity      
Experimental Ionization Potent      
Experimental LogP      
Experimental Melting Point      
Experimental Optical Rotation +56

°

 
(c = 0.5, CHCl3)
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 liquid    
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_171a.jdx
CDEPT135NMR_171a.pdf
CNMR_171a.jdx
CNMR_171a.pdf
HNMR_171a.jdx
HNMR_171a.pdf
HRMS.gif
IR.gif
Structure_171a.mol