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5-Phenylvaleric acid, 2,7-dimethyloct-1-en-3-yn-5-yl ester

View entire compound with spectra: 1 NMR

5-Phenylvaleric acid, 2,7-dimethyloct-1-en-3-yn-5-yl ester
SpectraBase Compound ID JuOxonznN6n
InChI InChI=1S/C21H28O2/c1-17(2)14-15-20(16-18(3)4)23-21(22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,18,20H,1,8-9,12-13,16H2,2-4H3
InChIKey BOMZINRJHMXWMC-UHFFFAOYSA-N
Mol Weight 312.45 g/mol
Molecular Formula C21H28O2
Exact Mass 312.20893 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lx8EoXlkma3
Name 5-Phenylvaleric acid, 2,7-dimethyloct-1-en-3-yn-5-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 312.208930140 u
Formula C21H28O2
InChI InChI=1S/C21H28O2/c1-17(2)14-15-20(16-18(3)4)23-21(22)13-9-8-12-19-10-6-5-7-11-19/h5-7,10-11,18,20H,1,8-9,12-13,16H2,2-4H3
InChIKey BOMZINRJHMXWMC-UHFFFAOYSA-N
Molecular Weight 312.453 g/mol
SMILES C(CCC(OC(CC(C)C)C#CC(C)=C)=O)CC=1C=CC=CC1