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(Z)-valerenyl acetate

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

(Z)-valerenyl acetate
SpectraBase Compound ID AJzIVGcMRlF
InChI InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9-/t12-,15+,16?/m0/s1
InChIKey GMTBKCJRMNJNFL-PODTTWMBSA-N
Mol Weight 262.39 g/mol
Molecular Formula C17H26O2
Exact Mass 262.19328 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FwPd02EyEMW
Name (Z)-Valerenyl acetate
Comments Computed using SmartSpectra Model v1.42
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Exact Mass 262.193280075 u
Formula C17H26O2
InChI InChI=1S/C17H26O2/c1-11(10-19-14(4)18)9-15-7-5-12(2)16-8-6-13(3)17(15)16/h9,12,15-16H,5-8,10H2,1-4H3/b11-9-/t12-,15+,16?/m0/s1
InChIKey GMTBKCJRMNJNFL-PODTTWMBSA-N
Molecular Weight 262.393 g/mol
SMILES C=12[C@@](\C=C/(COC(=O)C)C)(CC[C@@](C2CCC1C)(C)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92252