| SpectraBase Spectrum ID |
KTJbO4oBJlB |
| Name |
Heptanethioic acid, 5-formyl-6,6-dimethyl-, S-methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
216.118401056 u |
| Formula |
C11H20O2S |
| InChI |
InChI=1S/C11H20O2S/c1-11(2,3)9(8-12)6-5-7-10(13)14-4/h8-9H,5-7H2,1-4H3 |
| InChIKey |
VZLDGAFHWQZDJP-UHFFFAOYSA-N |
| Molecular Weight |
216.339 g/mol |
| SMILES |
C(=O)(SC)CCCC(C(C)(C)C)C=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956337 |
