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2-[(4aS,5S,6S,9aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4a,6,7,8,9,9a-hexahydro-4H-cyclohepta[d][1,3]dioxin-5-yl]ethanol

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

2-[(4aS,5S,6S,9aS)-2,2,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]-4a,6,7,8,9,9a-hexahydro-4H-cyclohepta[d][1,3]dioxin-5-yl]ethanol
SpectraBase Compound ID HDkYAZpj6C7
InChI InChI=1S/C18H34O4/c1-16(2,3)22-15-9-7-8-14-13(18(15,6)10-11-19)12-20-17(4,5)21-14/h13-15,19H,7-12H2,1-6H3/t13-,14-,15-,18-/m0/s1
InChIKey QVYBZLPYOOMEOF-XSWJXKHESA-N
Mol Weight 314.5 g/mol
Molecular Formula C18H34O4
Exact Mass 314.24571 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 802sclQSzmm
Name 2-[(4as,5S,6S,9as)-2,2,5-Trimethyl-6-[(2-methylpropan-2-yl)oxy]-4A,6,7,8,9,9A-hexahydro-4H-cyclohepta[D][1,3]dioxin-5-yl]ethanol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.245709571 u
Formula C18H34O4
InChI InChI=1S/C18H34O4/c1-16(2,3)22-15-9-7-8-14-13(18(15,6)10-11-19)12-20-17(4,5)21-14/h13-15,19H,7-12H2,1-6H3/t13-,14-,15-,18-/m0/s1
InChIKey QVYBZLPYOOMEOF-XSWJXKHESA-N
SMILES [C@]12([C@@]([C@@](OC(C)(C)C)(CCC[C@@]1(OC(OC2)(C)C)[H])[H])(CCO)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.982079