Octanoic Acid (C8H16O2)

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:

NMR-STAR

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Structure file (mol/sdf):

All files for

bmse000502

Time Domain Data:

Sample and instrument details are given with the spectrum

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

Atom ID	Author Nomenclature	Value
C4	C3	31.625
C5	C4	29.008
C3	C5	28.898
C6	C6	24.666
C2	C7	22.591
C7	C8	34.097
C1	C9	14.050
C8	C10	180.455
H18	H11	1.293
H19	H12	1.293
H20	H13	1.293
H21	H14	1.293
H16	H15	1.293
H17	H16	1.293
H22	H17	1.635
H23	H18	1.635
H14	H19	1.293
H15	H20	1.293
H24	H21	2.350
H25	H22	2.350
H13	H23	0.882
H11	H24	0.882
H12	H25	0.882

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

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

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

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

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

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

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

Download time domain data: bmse000502_7.zip