Octanoic Acid (C8H16O2)

View large 3D structure

BMRB entry bmse000502

Entry DOI: doi:10.13018/BMSE000502
Data source: Madison Metabolomics Consortium - Francisca Jofre, Mark E. Anderson, John L. Markley

NMR-STAR file:

bmse000502.str

NMR-STAR

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Structure file (mol/sdf):

bmse000502.mol

All files for

bmse000502

Time Domain Data:

bmse000502.zip

Sample 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 - 400MHz

Atom IDAuthor NomenclatureValueAmbiguity Code
C4C331.625
C5C429.008
C3C528.898
C6C624.666
C2C722.591
C7C834.097
C1C914.050
C8C10180.455
H18H111.293
H19H121.293
H20H131.293
H21H141.293
H16H151.293
H17H161.293
H22H171.635
H23H181.635
H14H191.293
H15H201.293
H24H212.350
H25H222.350
H13H230.882
H11H240.882
H12H250.882

NMR experiments

1: 1D 1H
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 1
Download time domain data: bmse000502_1.zip

2: 2D [1H,1H]-TOCSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 2
Download time domain data: bmse000502_2.zip

3: 1D 13C
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 3
Download time domain data: bmse000502_3.zip

4: 1D DEPT90
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 4
Download time domain data: bmse000502_4.zip

5: 1D DEPT135
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 5
Download time domain data: bmse000502_5.zip

6: 2D [1H,13C]-HSQC
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 6
Download time domain data: bmse000502_6.zip

7: 2D [1H,1H]-COSY
Sample: Saturated1 in CDCl3, ref: TMS
Conditions: temperature: 298K, pH: n/a
Spectrometer: Bruker DMX - 400MHz

Array spectrum for 7
Download time domain data: bmse000502_7.zip