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Methyl 3-((6RS,6RS)-3-methyl-2-oxo-6-(prop-1-en-2-yl)cycloheptyl)butanoate
SpectraBase Compound ID Aw4oXiPIpJP
InChI InChI=1S/C16H26O3/c1-10(2)13-7-6-11(3)16(18)14(9-13)12(4)8-15(17)19-5/h11-14H,1,6-9H2,2-5H3/t11-,12?,13-,14?/m1/s1
InChIKey DZUZNZIBMNIMFF-NELGMTEASA-N
Mol Weight 266.38 g/mol
Molecular Formula C16H26O3
Exact Mass 266.188195 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F4g8jKxm6xf
Name Methyl 3-((6RS,6RS)-3-methyl-2-oxo-6-(prop-1-en-2-yl)cycloheptyl)butanoate
Appearance Clear yellowish oil
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Formula C16H26O3
InChI InChI=1S/C16H26O3/c1-10(2)13-7-6-11(3)16(18)14(9-13)12(4)8-15(17)19-5/h11-14H,1,6-9H2,2-5H3/t11-,12?,13-,14?/m1/s1
InChIKey DZUZNZIBMNIMFF-NELGMTEASA-N
Instrument Name Agilent 7890A-5975C or Thermo Scientific Trace 1310-TSQ 8000 Evo
Ionization Type EI
Literature Reference DOI 10.1002/hlca.202000129
Molecular Weight 266.381 g/mol
Reported Formula C16H26O3
SMILES C1[C@@](C(=C)C)(CC(C(CC(=O)OC)C)C(=O)[C@](C)(C1)[H])[H]
SPLASH splash10-066v-9400000000-e6f8a88c91874b0908c5
Sample Comments Major diastereomer A
Source of Spectrum H-103-SM15-11
Wiley ID 1856284