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Bicyclo[4.1.0]heptane-7-acetaldehyde, 2-(acetyloxy)-7-(4-methyl-3-pentenyl)-, (1.alpha.,2.beta.,6.alpha.,7.beta.)-(.+-.)-

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

Bicyclo[4.1.0]heptane-7-acetaldehyde, 2-(acetyloxy)-7-(4-methyl-3-pentenyl)-, (1.alpha.,2.beta.,6.alpha.,7.beta.)-(.+-.)-
SpectraBase Compound ID C8cAduGfSgL
InChI InChI=1S/C17H26O3/c1-12(2)6-5-9-17(10-11-18)14-7-4-8-15(16(14)17)20-13(3)19/h6,11,14-16H,4-5,7-10H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKey JRPKJMSQYUQIMH-YYIAUSFCSA-N
Mol Weight 278.39 g/mol
Molecular Formula C17H26O3
Exact Mass 278.188195 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7Ntm8krSpM8
Name Bicyclo[4.1.0]heptane-7-acetaldehyde, 2-(acetyloxy)-7-(4-methyl-3-pentenyl)-, (1.alpha.,2.beta.,6.alpha.,7.beta.)-(.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 278.188194694 u
Formula C17H26O3
InChI InChI=1S/C17H26O3/c1-12(2)6-5-9-17(10-11-18)14-7-4-8-15(16(14)17)20-13(3)19/h6,11,14-16H,4-5,7-10H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKey JRPKJMSQYUQIMH-YYIAUSFCSA-N
SMILES [C@]1([C@]2([C@@](OC(=O)C)(CCC[C@@]12[H])[H])[H])(CC=O)CCC=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.958129