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[3aR-(3a.alpha.,4.beta.,6a.alpha.,7.beta.,7a.alpha.,7b.alpha.)]-Octahydro-4,7-dimethyl-7-(4-methylpentyl)cyclobuta[ij][2]benzopyran-2(3H)-one

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

[3aR-(3a.alpha.,4.beta.,6a.alpha.,7.beta.,7a.alpha.,7b.alpha.)]-Octahydro-4,7-dimethyl-7-(4-methylpentyl)cyclobuta[ij][2]benzopyran-2(3H)-one
SpectraBase Compound ID HGKxkZMGvcm
InChI InChI=1S/C18H30O2/c1-11(2)6-5-9-18(4)14-8-7-12(3)13-10-15(19)20-17(18)16(13)14/h11-14,16-17H,5-10H2,1-4H3/t12-,13-,14+,16?,17-,18+/m1/s1
InChIKey ICDDYCCCICKPNK-RSNFVWLGSA-N
Mol Weight 278.44 g/mol
Molecular Formula C18H30O2
Exact Mass 278.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6pXjw6Q3mt2
Name [3ar-(3A.alpha.,4.beta.,6A.alpha.,7.beta.,7A.alpha.,7B.alpha.)]-octahydro-4,7-dimethyl-7-(4-methylpentyl)cyclobuta[ij][2]benzopyran-2(3H)-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 278.224580204 u
Formula C18H30O2
InChI InChI=1S/C18H30O2/c1-11(2)6-5-9-18(4)14-8-7-12(3)13-10-15(19)20-17(18)16(13)14/h11-14,16-17H,5-10H2,1-4H3/t12-,13-,14+,16?,17-,18+/m1/s1
InChIKey ICDDYCCCICKPNK-RSNFVWLGSA-N
SMILES C12[C@]3(OC(C[C@@]2([C@@](CC[C@@]1([C@@]3(CCCC(C)C)C)[H])(C)[H])[H])=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.972856