2-methylbenzyl Alcohol (C8H10O)
BMRB entry bmse000515
Entry DOI: doi:10.13018/BMSE000515
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley
NMR-STAR file:
bmse000515.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000515.molAll files for
bmse000515Time Domain Data:
bmse000515.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 |
|---|---|---|---|
| C8 | C2 | 138.785 | 1 |
| C7 | C3 | 136.256 | 1 |
| C6 | C4 | 63.696 | 1 |
| C5 | C5 | 130.480 | 4 |
| C4 | C6 | 127.949 | 4 |
| C1 | C7 | 18.792 | 1 |
| C3 | C8 | 127.688 | 4 |
| C2 | C9 | 126.201 | 4 |
| H17 | H10 | 4.696 | 1 |
| H18 | H11 | 4.696 | 1 |
| H16 | H12 | 7.349 | 4 |
| H15 | H13 | 7.200 | 4 |
| H12 | H14 | 2.360 | 1 |
| H11 | H15 | 2.360 | 1 |
| H10 | H16 | 2.360 | 1 |
| H14 | H17 | 7.349 | 4 |
| H13 | H18 | 7.200 | 4 |
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
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
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
8: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
