| SpectraBase Compound ID | HVjAHYbPoSv |
|---|---|
| InChI | InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| Mol Weight | 198.31 g/mol |
| Molecular Formula | C12H22O2 |
| Exact Mass | 198.16198 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | HPq1LXBuEfl |
|---|---|
| Name | Butanoic acid, 1-ethenylhexyl 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/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| Molecular Weight | 198.306 g/mol |
| SMILES | C(OC(CCC)=O)(CCCCC)C=C |
| Spectrum/Structure Validation Score (Raman) | 0.948399 |