| SpectraBase Compound ID | AbcGXTO0wpg |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-10(2)7-6-8-12(3,4)9-11(13)14-5/h7H,6,8-9H2,1-5H3 |
| InChIKey | BGDWHSJGBDXCKB-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8OnGYv5ZODN |
|---|---|
| Name | 3,3,7-Trimethyl-oct-6-enoic acid, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.161979946 u |
| Formula | C12H22O2 |
| InChI | InChI=1S/C12H22O2/c1-10(2)7-6-8-12(3,4)9-11(13)14-5/h7H,6,8-9H2,1-5H3 |
| InChIKey | BGDWHSJGBDXCKB-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | CC(C)=CCCC(CC(OC)=O)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.974314 |