URI
URI Label
Revisions
Add to List
Edit Entry
Export:
XML
Characterization Template - Proton NMR
ChemSpider compound and associated data template
ChemSpider Reactions template
ChemSpider SyntheticPages style reaction template
- August 2013 (212)
- July 2013 (495)
- June 2013 (331)
- May 2013 (2)
- April 2013 (9)
- 1 (6)
- A.Henderson (226)
- L. Sayer (48)
- Templates (5)
- D. Owen (249)
- D.Macfarlane (91)
- F. Giustiniano (148)
- ForChemSpider (70)
- ForCSSP (35)
- G. Saluste (54)
- Help (7)
- J. Stec (110)
Show/Hide Keys
This post is compatible for submission to ChemSpider.
See ChemSpider compound and associated data template - help and further information for help when using it.
Compound
| ChemSpider ID | 29303520 |
| *#Name of Compound mol file | Structure_140.mol |
Description and Tags
| Description | Compoune 140 in A.Henderson's thesis |
| Tags (separated by comma) |
Identifiers
| *Chemical Name | (4S,5S)-4-(Hept-2-enyl)-5-vinylcyclohex-1-ene |
| Common Name | |
| Synonym |
Spectra
| *#Spectrum jcamp file | *Spectrum Type | Comments | OpenData | Image or PDF | |
| Spectrum 1 | HNMR_140.jdx |
HNMR |
1H NMR: dH (400 MHz, CDCl3) 5.87 (1H, m), 5.65 (2H, br. s), 5.48–5.30 (2H, m), 5.11–4.97 (2H, m), 2.45 (1H, m), 2.25 (1H, m), 2.14–1.92 (5H, m), 1.91–1.68 (2H, m), 1.46–1.20 (3H, m), 0.91 (3H, t, J 7.3 Hz, H-14) |
Y | HNMR_140.pdf |
| Spectrum 2 | CNMR_140.jdx |
CNMR |
13C NMR: dC (101 MHz, CDCl3) major isomer: 139.62 (CH, C-7), 130.71 (CH), 128.61 (CH), 126.18 (CH), 125.35 (CH), 114.83 (CH2, C-8), 40.36 (CH), 37.20 (CH), 30.07 (CH2), 29.44 (CH2), 29.33 (CH2), 28.68 (CH2), 22.88 (CH2), 13.81 (CH3, C-14); minor isomer: 139.44 (CH, C-7), 131.59 (CH), 129.01 (CH), 126.27 (CH), 125.31 (CH), 114.85 (CH2, C-8), 40.14 (CH), 36.87 (CH), 35.13 (CH2), 34.76 (CH2), 30.25 (CH2), 28.57 (CH2), 22.75 (CH2), 13.65 (CH3, C-14) |
Y | CNMR_140.pdf |
| Spectrum 3 | CDEPT135NMR_140.jdx |
CNMR | Y | CDEPT135NMR_140.pdf |
|
| Spectrum 4 | ESI+ mass spectrum |
LRMS: (EI) m/z 190.0 ([M]+, 7%), 175.0 ([M−CH3]+, 2%), 161.0 ([M−C2H5]+, 9%), 147.0 ([M−C3H7]+, 17%), 121.0 ([M−C5H9]+, 6%), 106.9 ([M−C8H11]+, 28%), 78.9 ([M−C8H14]+, 100%), 43.0 ([M−C11H15]+, 8%) |
Y | LRMS.gif |
|
| Spectrum 5 | ESI+ mass epctrum |
HRMS: (EI) Calculated for C14H22: 190.17215 Da, found: 190.17245 Da |
Y | HRMS.gif |
|
| Spectrum 6 | Infrared |
IR: nmax (neat)/cm−1 3022 (w), 2958 (w), 2908 (w), 2837 (w) |
Y | IR.gif |
|
| 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 | +4 | ° | (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 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 |