Spektraris NMR
2-Methyl-5-oxohexanoic acid methyl ester
Common Name: 2-Methyl-5-oxohexanoic acid methyl ester
Synonyms: 2-Methyl-5-oxohexanoic acid methyl ester
CAS Registry Number:
InChI: InChI=1S/C8H14O3/c1-6(8(10)11-3)4-5-7(2)9/h6H,4-5H2,1-3H3
InChIKey: InChIKey=LRNMVXZETXAXKA-UHFFFAOYSA-N
Formula: C8H14O3
Molecular Weight: 158.195273
Exact Mass: 158.094294
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Matsuura Y., Chai W., Endoh E., Suhara J., Hamada H., Horiuchi C.A. Phytochemistry (2002) 61, 669-73
Species:
Notes: Family : Aliphatics, Type : Acids; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 176.6 |
| 2 (CH) | 38.6 |
| 3 (CH2) | 27.4 |
| 4 (CH2) | 41.1 |
| 5 (C) | 208.1 |
| 6 (CH3) | 29.7 |
| 9 (CH3) | 17.1 |
| 1a (CH3) | 50.8 |
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