4-ethylphenol (C8H10O)

View large 3D structure

BMRB entry bmse000681

Entry DOI: doi:10.13018/BMSE000681
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley, Ravi Rapolu

NMR-STAR file:

bmse000681.str

NMR-STAR

interactive viewer

Structure file (mol/sdf):

bmse000681.mol

All files for

bmse000681

Time Domain Data:

bmse000681.zip

View the GISSMO record for this entry.

Sample and instrument details are given with the spectrum

Assigned chemical shifts

Set 1
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C7C2136.1621
C2C328.3351
C3C4129.0831
C4C5129.0831
C1C616.2061
C5C7115.4071
C6C8115.4071
C8C9154.3251
H13H102.3991
H14H112.3991
H15H126.8821
H16H136.8821
H12H141.0681
H10H151.0681
H11H161.0681
H17H176.5191
H18H186.5191

NMR experiments

1: 1D 1H
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 1
Download time domain data: bmse000681_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 2
Download time domain data: bmse000681_2.zip

3: 1D 13C
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 3
Download time domain data: bmse000681_3.zip

4: 1D DEPT90
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 4
Download time domain data: bmse000681_4.zip

5: 1D DEPT135
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 5
Download time domain data: bmse000681_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 6
Download time domain data: bmse000681_6.zip

7: 2D [1H,13C]-HMBC
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 7
Download time domain data: bmse000681_7.zip

8: 2D [1H,1H]-COSY
Sample: Saturated1 in benzene, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 500MHz

Array spectrum for 8
Download time domain data: bmse000681_8.zip