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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)
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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 |