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Acetic acid (1S,6S)-6-acetyl-3-methyl-cyclohex-3-enyl ester

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Acetic acid (1S,6S)-6-acetyl-3-methyl-cyclohex-3-enyl ester
SpectraBase Compound ID GohhECWkGdV
InChI InChI=1S/C11H16O3/c1-7-4-5-10(8(2)12)11(6-7)14-9(3)13/h4,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
InChIKey XCXCEBSNMOTXOL-MNOVXSKESA-N
Mol Weight 196.25 g/mol
Molecular Formula C11H16O3
Exact Mass 196.109944 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JkXxuomM5Y5
Name Acetic acid (1S,6S)-6-acetyl-3-methyl-cyclohex-3-enyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 196.109944372 u
Formula C11H16O3
InChI InChI=1S/C11H16O3/c1-7-4-5-10(8(2)12)11(6-7)14-9(3)13/h4,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1
InChIKey XCXCEBSNMOTXOL-MNOVXSKESA-N
Molecular Weight 196.246 g/mol
SMILES [C@@]1([C@](CC=C(C1)C)(C(=O)C)[H])(OC(=O)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.905803