Bis(2-butoxyethyl)phthalate (C20H30O6)
BMRB entry bmse000734
Entry DOI: doi:10.13018/BMSE000734
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu
NMR-STAR file:
bmse000734.strNMR-STAR
interactive viewerStructure file (mol/sdf):
bmse000734.molAll files for
bmse000734Time Domain Data:
bmse000734.zipView the GISSMO record for this entry.
Sample and instrument details are given with the spectrum
Assigned chemical shifts
Set 1
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
| Atom ID | Author Nomenclature | Value | Ambiguity Code |
|---|---|---|---|
| C5 | C7 | 32.533 | 1 |
| C6 | C8 | 32.533 | 1 |
| C3 | C9 | 19.933 | 1 |
| C4 | C10 | 19.933 | 1 |
| C11 | C11 | 71.362 | 1 |
| C12 | C12 | 71.362 | 1 |
| C13 | C13 | 69.014 | 1 |
| C14 | C14 | 69.014 | 1 |
| C1 | C15 | 14.176 | 1 |
| C2 | C16 | 14.176 | 1 |
| C15 | C17 | 65.552 | 1 |
| C16 | C18 | 65.552 | 1 |
| C17 | C19 | 133.227 | 1 |
| C18 | C20 | 133.227 | 1 |
| C19 | C21 | 167.873 | 1 |
| C20 | C22 | 167.873 | 1 |
| C9 | C23 | 129.706 | 1 |
| C10 | C24 | 129.706 | 1 |
| C7 | C25 | 132.113 | 1 |
| C8 | C26 | 132.113 | 1 |
| H37 | H27 | 1.53 | 1 |
| H38 | H28 | 1.53 | 1 |
| H39 | H29 | 1.53 | 1 |
| H40 | H30 | 1.53 | 1 |
| H33 | H31 | 1.364 | 1 |
| H34 | H32 | 1.364 | 1 |
| H35 | H33 | 1.364 | 1 |
| H36 | H34 | 1.364 | 1 |
| H45 | H35 | 3.474 | 1 |
| H46 | H36 | 3.474 | 1 |
| H47 | H37 | 3.474 | 1 |
| H48 | H38 | 3.474 | 1 |
| H49 | H39 | 3.714 | 1 |
| H50 | H40 | 3.714 | 1 |
| H51 | H41 | 3.714 | 1 |
| H52 | H42 | 3.714 | 1 |
| H29 | H43 | 0.891 | 1 |
| H27 | H44 | 0.891 | 1 |
| H28 | H45 | 0.891 | 1 |
| H32 | H46 | 0.891 | 1 |
| H30 | H47 | 0.891 | 1 |
| H31 | H48 | 0.891 | 1 |
| H53 | H49 | 4.41 | 1 |
| H54 | H50 | 4.41 | 1 |
| H55 | H51 | 4.41 | 1 |
| H56 | H52 | 4.41 | 1 |
| H43 | H53 | 7.768 | 1 |
| H44 | H54 | 7.768 | 1 |
| H41 | H55 | 7.671 | 1 |
| H42 | H56 | 7.671 | 1 |
NMR experiments
1: 1D 1H
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in acetone, 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/bmse000734/nmr/set01/spectra/HH_TOCSY.png)
3: 1D 13C
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
4: 1D DEPT90
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
5: 1D DEPT135
Sample: Saturated1 in acetone, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz
6: 2D [1H,13C]-HSQC
Sample: Saturated1 in acetone, 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/bmse000734/nmr/set01/spectra/1H_13C_HSQC.png)
7: 2D [1H,13C]-HMBC
Sample: Saturated1 in acetone, 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/bmse000734/nmr/set01/spectra/1H_13C_HMBC.png)
8: 2D [1H,1H]-COSY
Sample: Saturated1 in acetone, 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/bmse000734/nmr/set01/spectra/HH_COSY.png)