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13-Apo.beta.-caroten-13-one

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

13-Apo.beta.-caroten-13-one
SpectraBase Compound ID 8gDdJLmmBKl
InChI InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+
InChIKey UBTNVRPIHJRBCI-LUXGDSJYSA-N
Mol Weight 258.4 g/mol
Molecular Formula C18H26O
Exact Mass 258.198365 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4ZZOWFtEq8U
Name 6-Methyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-trans-3, trans-5, trans-7-octatrien-2-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 258.198365456 u
Formula C18H26O
InChI InChI=1S/C18H26O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+
InChIKey UBTNVRPIHJRBCI-LUXGDSJYSA-N
SMILES C1C(C)=C(\C=C\C(C)=C\C=C\C(=O)C)C(C)(C)CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.921376