Octanal (C8H16O)
BMRB entry bmse000851
Entry DOI: doi:10.13018/BMSE000851
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000851.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000851.molAll files for
bmse000851Time Domain Data:
bmse000851.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C4 | C2 | 31.629 | 4 |
| C4 | C2 | 29.124 | 4 |
| C4 | C2 | 29.028 | 4 |
| C5 | C3 | 31.629 | 4 |
| C5 | C3 | 29.124 | 4 |
| C5 | C3 | 29.028 | 4 |
| C3 | C4 | 31.629 | 4 |
| C3 | C4 | 29.124 | 4 |
| C3 | C4 | 29.028 | 4 |
| C6 | C5 | 22.077 | 1 |
| C2 | C6 | 22.596 | 1 |
| C7 | C7 | 43.935 | 1 |
| C1 | C8 | 14.077 | 1 |
| C8 | C9 | 203.090 | 1 |
| H17 | H10 | 1.295 | 4 |
| H18 | H11 | 1.295 | 4 |
| H19 | H12 | 1.295 | 4 |
| H20 | H13 | 1.295 | 4 |
| H15 | H14 | 1.295 | 4 |
| H16 | H15 | 1.295 | 4 |
| H21 | H16 | 1.631 | 1 |
| H22 | H17 | 1.631 | 1 |
| H13 | H18 | 1.295 | 4 |
| H14 | H19 | 1.295 | 4 |
| H23 | H20 | 2.425 | 1 |
| H24 | H21 | 2.425 | 1 |
| H12 | H22 | 0.883 | 1 |
| H10 | H23 | 0.883 | 1 |
| H11 | H24 | 0.883 | 1 |
| H25 | H25 | 9.768 | 1 |
NMR experiments
1: 1D 1H
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #2: 2D [1H,1H]-TOCSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000851/nmr/set01/spectra/HH_TOCSY/00.png)
3: 1D 13C
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #6: 2D [1H,13C]-HSQC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000851/nmr/set01/spectra/1H_13C_HSQC/00.png)
7: 2D [1H,13C]-HMBC
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #7: 2D [1H,13C]-HMBC](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000851/nmr/set01/spectra/1H_13C_HMBC/00.png)
8: 2D [1H,1H]-COSY
Sample: 100mM in methanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
![Spectrum for experiment #8: 2D [1H,1H]-COSY](/ftp/pub/bmrb/metabolomics/entry_directories/bmse000851/nmr/set01/spectra/HH_COSY/00.png)