Decanoic Acid (C10H20O2)
BMRB entry bmse000370
Entry DOI: doi:10.13018/BMSE000370
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000370.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000370.molAll files for
bmse000370Time Domain Data:
bmse000370.zipSample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C3 | 31.850 | 9 |
| C6 | C4 | 29.242 | 9 |
| C4 | C5 | 31.850 | 9 |
| C7 | C6 | 29.242 | 9 |
| C3 | C7 | 31.850 | 9 |
| C8 | C8 | 24.667 | 1 |
| C2 | C9 | 22.653 | 1 |
| C9 | C10 | 34.074 | 1 |
| C1 | C11 | 14.090 | 1 |
| C10 | C12 | 180.265 | 1 |
| H22 | H13 | 1.273 | 9 |
| H23 | H14 | 1.273 | 9 |
| H24 | H15 | 1.273 | 9 |
| H25 | H16 | 1.273 | 9 |
| H20 | H17 | 1.273 | 9 |
| H21 | H18 | 1.273 | 9 |
| H26 | H19 | 1.273 | 9 |
| H27 | H20 | 1.273 | 9 |
| H18 | H21 | 1.273 | 9 |
| H19 | H22 | 1.273 | 9 |
| H28 | H23 | 1.632 | 2 |
| H29 | H24 | 1.632 | 2 |
| H16 | H25 | 1.273 | 9 |
| H17 | H26 | 1.273 | 9 |
| H30 | H27 | 2.348 | 2 |
| H31 | H28 | 2.348 | 2 |
| H15 | H29 | 0.880 | 2 |
| H13 | H30 | 0.880 | 2 |
| H14 | H31 | 0.880 | 2 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, 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/bmse000370/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, 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/bmse000370/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz