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31st May 2013 @ 16:31

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Compound

CSID 28605365
*#Compound mol file
jstec_4_82d.mol

Description and Tags

Description Compound 4.82d in J. Stec's thesis
Tags (separated by comma)  

Identifiers

*Chemical Name rac-3-Hexyl-2-methyltridec-4-yn-2-ol
Common Name  
Synonym  

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1
nv1707jst2.010.001.jdx
HNMR 1H NMR (400 MHz, CDCl3): δ (ppm) = 2.34 (1H, m, H4), 2.20 (2H, td, J = 7.0, 2.0 Hz, H1), 1.97 (1H, br s, OH), 1.61 (1H, m), 1.54 – 1.47 (3H, m), 1.41 – 1.26 (18H, m), 1.25 (3H, s, H6/7), 1.24 (3H, s, H6/7), 0.90 (3H, t, J = 6.8 Hz, H13/20), 0.89 (3H, t, J = 6.8 Hz, H13/20) Y
nv1707jst2.010.001.jdx
Spectrum 2
nv1707jst2.011.001.jdx
CNMR 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 84.33 (C2), 80.35 (C3), 71.98 (C5), 45.34 (CH4), 31.81 (2CH2), 30.07 (CH2), 29.21 (CH2), 29.14 (CH2), 29.07 (2CH2), 28.84 (CH2), 28.36 (CH2), 27.01 (CH36/7), 26.24 (CH36/7), 22.63 (2CH2), 18.70 (CH21), 14.06  (2CH313 + 20) Y
nv1707jst2.011.001.JPG
Spectrum 3
nv1707jst2.012.001.jdx
CNMR 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 84.33 (C2), 80.35 (C3), 71.98 (C5), 45.34 (CH4), 31.81 (2CH2), 30.07 (CH2), 29.21 (CH2), 29.14 (CH2), 29.07 (2CH2), 28.84 (CH2), 28.36 (CH2), 27.01 (CH36/7), 26.24 (CH36/7), 22.63 (2CH2), 18.70 (CH21), 14.06  (2CH313 + 20) Y
nv1707jst2.012.001.JPG
Spectrum 4
nv1707jst2.013.001.jdx
CNMR 13C NMR (100.5 MHz, CDCl3): δ (ppm) = 84.33 (C2), 80.35 (C3), 71.98 (C5), 45.34 (CH4), 31.81 (2CH2), 30.07 (CH2), 29.21 (CH2), 29.14 (CH2), 29.07 (2CH2), 28.84 (CH2), 28.36 (CH2), 27.01 (CH36/7), 26.24 (CH36/7), 22.63 (2CH2), 18.70 (CH21), 14.06  (2CH313 + 20) Y
nv1707jst2.013.001.JPG
Spectrum 5   Electron Impact HRMS (EI): Found: [M – CH3]+, 279.2694. [C19H35O]+ requires: 279.2688 Y  
Spectrum 6   Chemical Ionization +ve LRMS (CI): m/z: 294 ([M]+, 26%), 277 ([M – H2O + H]+, 100 %) Y  
Spectrum 7   Chemical Ionization +ve LRMS (CI): m/z: 294 ([M]+, 26%), 277 ([M – H2O + H]+, 100 %) Y  
Spectrum 8   2D NMR 1H-13C Long-range correlation   Y
hmbc
 

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      
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 yellow 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      
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Attached Files
31st May 2013 @ 16:11

Calibration: [[box]]

Peak (delta shift (p.p.m.)):Multiplicity:Integration:Coupling (J (Hz)):Inference:
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PROTON NMR SPECTRA PLACE HOLDER


[[Experiment>Title]]
[[Lab Book-Expt. Code>User_Code]]
[[Date of Experiment>Date]]
[[Procedural Step>Characterization_+_No.]]
[[Post_Type>Characterization]]
[[Characterization Type>H1 NMR]]
[[Product>Title]]

Previous Post [[Experiment:%]]]]>

31st May 2013 @ 16:08

Method: [[box]]

mass peakcause
[[box]][[box]]
[[box]][[box]]
[[box]][[box]]
[[box]][[box]]

ACCURATE MASS SPECTRA PLACE HOLDER

[[Experiment>Title]]
[[Lab Book-Expt. Code>User_Code]]
[[Date of Experiment>Date]]
[[Procedural Step>Characterization_+_No.]]
[[Post_Type>Characterization]]
[[Characterization Type>Accurate Mass Spec]]

Previous Post [[Experiment:%]]]]>

31st May 2013 @ 16:05

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Spectrum Type Allowed values are:
  • 2D NMR 1H-13C Direct correlation
  • 2D NMR 1H-13C Long-range correlation
  • 2D NMR 1H-1H COSY
  • 2D NMR 1H-1H Long-range correlation
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31st May 2013 @ 15:52

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Compound

ChemSpider ID [[box=40]]
*#Name of Compound mol file [[box=40]]

Description and Tags

Description [[box=40]]
Tags (separated by comma) [[box=40]]

Identifiers

*Chemical Name [[box=40]]
Common Name [[box=40]]
Synonym [[box=40]]

Spectra

  *#Spectrum jcamp file *Spectrum Type Comments OpenData Image or PDF
Spectrum 1 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 2 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 3 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 4 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 5 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 6 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 7 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 8 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 9 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]
Spectrum 10 [[box=10]] [[box=10]] [[box=10]] [[box=1]] [[box=10]]

Properties

Experimental Physico-chemical Properties

Property Value Unit Comments
Experimental Boiling Point [[box=10]] [[box=5]] [[box=20]]
Experimental Flash Point [[box=10]] [[box=5]] [[box=20]]
Experimental Freezing Point [[box=10]] [[box=5]] [[box=20]]
Experimental Gravity [[box=10]] [[box=5]] [[box=20]]
Experimental Ionization Potent [[box=10]] [[box=5]] [[box=20]]
Experimental LogP [[box=10]] [[box=5]] [[box=20]]
Experimental Melting Point [[box=10]] [[box=5]] [[box=20]]
Experimental Optical Rotation [[box=10]] [[box=5]] [[box=20]]
Experimental Refraction Index [[box=10]] [[box=5]] [[box=20]]
Experimental Solubility [[box=10]] [[box=5]] [[box=20]]
Experimental Vapor Pressure [[box=10]] [[box=5]] [[box=20]]
Non Water Solubility [[box=10]] [[box=5]] [[box=20]]
Non Water Solubility [[box=10]] [[box=5]] [[box=20]]

Spectroscopy

Property Value Unit Comments
Lambda Max [[box=10]] [[box=5]] [[box=20]]

Miscellaneous

Property Value Unit Comments
Appearance [[box=10]] [[box=5]] [[box=20]]
Bio Activity [[box=10]] [[box=5]] [[box=20]]
Chemical Class [[box=10]] [[box=5]] [[box=20]]
Compound Source [[box=10]] [[box=5]] [[box=20]]
Drug Status [[box=10]] [[box=5]] [[box=20]]
Exposure Limits [[box=10]] [[box=5]] [[box=20]]
Exposure Limits Niosh Rel [[box=10]] [[box=5]] [[box=20]]
Exposure Routes [[box=10]] [[box=5]] [[box=20]]
First-Aid [[box=10]] [[box=5]] [[box=20]]
Incompatability [[box=10]] [[box=5]] [[box=20]]
Personal Protection [[box=10]] [[box=5]] [[box=20]]
Safety [[box=10]] [[box=5]] [[box=20]]
Stability [[box=10]] [[box=5]] [[box=20]]
Symptoms [[box=10]] [[box=5]] [[box=20]]
Target Organs [[box=10]] [[box=5]] [[box=20]]
Therapeutical Effect [[box=10]] [[box=5]] [[box=20]]
Toxicity [[box=10]] [[box=5]] [[box=20]]

[[Post_Type>ChemSpider Compound Properties]]

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