| SpectraBase Compound ID | 7f25hNZkcDa |
|---|---|
| InChI | InChI=1S/C12H16OS/c1-11(13)10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3 |
| InChIKey | AXDZLNGVAKXOCR-UHFFFAOYSA-N |
| Mol Weight | 208.32 g/mol |
| Molecular Formula | C12H16OS |
| Exact Mass | 208.092186 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6ipuKGJNkAz |
|---|---|
| Name | 1-(3-Phenylpropylsulfanyl)propan-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.092186308 u |
| Formula | C12H16OS |
| InChI | InChI=1S/C12H16OS/c1-11(13)10-14-9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3 |
| InChIKey | AXDZLNGVAKXOCR-UHFFFAOYSA-N |
| Molecular Weight | 208.319 g/mol |
| SMILES | C(C(C)=O)SCCCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930706 |