Butyraldehyde (C4H8O)
BMRB entry bmse000972
Entry DOI: doi:10.13018/BMSE000972
Data source: National Magnetic Facility at Madison - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000972.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000972.molAll files for
bmse000972Time Domain Data:
bmse000972.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: multiple; see NMR-STAR file
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C2 | C2 | 15.608 | 1 |
| C3 | C3 | 45.766 | 1 |
| C1 | C4 | 13.711 | 1 |
| C4 | C5 | 202.998 | 1 |
| H9 | H6 | 1.675 | 1 |
| H10 | H7 | 1.675 | 1 |
| H11 | H8 | 2.418 | 1 |
| H12 | H9 | 2.418 | 1 |
| H8 | H10 | 0.970 | 1 |
| H6 | H11 | 0.970 | 1 |
| H7 | H12 | 0.970 | 1 |
| H13 | H13 | 9.772 | 1 |
NMR experiments
1: 1D 1H, 2.0 mM
Sample: 2mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 1D 1H
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
3: 2D [1H,1H]-TOCSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D 13C
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT90
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 1D DEPT135
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
7: 2D [1H,13C]-HSQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,13C]-HMBC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
9: 2D [1H,1H]-COSY
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
10: 2D [1H,13C]-HMQC
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
11: 2D [1H,13C]-HSQC SW small
Sample: 100mM in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
