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Acetoxy-cembra-1,3,7,11-tetraene

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

Acetoxy-cembra-1,3,7,11-tetraene
SpectraBase Compound ID ArMclELM2t8
InChI InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3/b17-9+,18-13+,19-12+,21-14-/t22-/m1/s1
InChIKey NQBWCMIADAARIG-XUJCLUHJSA-N
Mol Weight 330.5 g/mol
Molecular Formula C22H34O2
Exact Mass 330.25588 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HFj4caDqsAt
Name Acetoxy-cembra-1,3,7,11-tetraene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 330.255880333 u
Formula C22H34O2
InChI InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3/b17-9+,18-13+,19-12+,21-14-/t22-/m1/s1
InChIKey NQBWCMIADAARIG-XUJCLUHJSA-N
Molecular Weight 330.512 g/mol
SMILES [C@@]1(\C(=C/C=C/(CC\C=C\(CC\C=C\(C1)C)C)C)C(C)C)(OC(=O)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888279