4-isopropylbenzoic Acid (C10H12O2)
BMRB entry bmse000662
Entry DOI: doi:10.13018/BMSE000662
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000662.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000662.molAll files for
bmse000662Time Domain Data:
bmse000662.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C7 | C3 | 35.112 | 1 |
| C8 | C4 | 154.849 | 1 |
| C1 | C5 | 24.081 | 1 |
| C2 | C6 | 24.081 | 1 |
| C3 | C7 | 127.033 | 1 |
| C4 | C8 | 127.033 | 1 |
| C5 | C9 | 130.688 | 1 |
| C6 | C10 | 130.688 | 1 |
| C9 | C11 | 129.41 | 1 |
| C10 | C12 | 169.256 | 1 |
| H23 | H13 | 2.957 | 1 |
| H14 | H14 | 1.262 | 1 |
| H15 | H15 | 1.262 | 1 |
| H13 | H16 | 1.262 | 1 |
| H18 | H17 | 1.262 | 1 |
| H17 | H18 | 1.262 | 1 |
| H16 | H19 | 1.262 | 1 |
| H19 | H20 | 7.295 | 1 |
| H20 | H21 | 7.295 | 1 |
| H21 | H22 | 7.945 | 1 |
| H22 | H23 | 7.945 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in ethanol, 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/bmse000662/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in ethanol, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in ethanol, 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/bmse000662/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in ethanol, 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/bmse000662/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in ethanol, 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/bmse000662/nmr/set01/spectra/HH_COSY.png)