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2-Cetyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

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

2-Cetyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SpectraBase Compound ID JrZ7dcq6xhb
InChI InChI=1S/C25H48/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21-24-19-16-17-20-25(24)22-23/h23-25H,2-22H2,1H3
InChIKey WTNIDDORRINKHU-UHFFFAOYSA-N
Mol Weight 348.7 g/mol
Molecular Formula C25H48
Exact Mass 348.375602 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GY1mCCRwhl1
Name 2-Cetyl-2,3,3A,4,5,6,7,7A-octahydro-1H-indene
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.375601546 u
Formula C25H48
InChI InChI=1S/C25H48/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-21-24-19-16-17-20-25(24)22-23/h23-25H,2-22H2,1H3
InChIKey WTNIDDORRINKHU-UHFFFAOYSA-N
Molecular Weight 348.659 g/mol
SMILES C12C(CC(C2)CCCCCCCCCCCCCCCC)CCCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925677