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1,3-Cyclododecanedione, 2-octyl-

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

1,3-Cyclododecanedione, 2-octyl-
SpectraBase Compound ID Cj6ec01oZRF
InChI InChI=1S/C20H36O2/c1-2-3-4-5-9-12-15-18-19(21)16-13-10-7-6-8-11-14-17-20(18)22/h18H,2-17H2,1H3
InChIKey LSUCWJIDWJZJFI-UHFFFAOYSA-N
Mol Weight 308.5 g/mol
Molecular Formula C20H36O2
Exact Mass 308.27153 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 853pYpYvmYQ
Name 1,3-Cyclododecanedione, 2-octyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 308.271530397 u
Formula C20H36O2
InChI InChI=1S/C20H36O2/c1-2-3-4-5-9-12-15-18-19(21)16-13-10-7-6-8-11-14-17-20(18)22/h18H,2-17H2,1H3
InChIKey LSUCWJIDWJZJFI-UHFFFAOYSA-N
Molecular Weight 308.506 g/mol
SMILES C(CCCCCCC)C1C(=O)CCCCCCCCCC1=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.877081