| SpectraBase Compound ID | EawBqs6cBS3 |
|---|---|
| InChI | InChI=1S/C13H18O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 |
| InChIKey | CGTJOPWTGGHEGM-UHFFFAOYSA-N |
| Mol Weight | 238.34 g/mol |
| Molecular Formula | C13H18O2S |
| Exact Mass | 238.102751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FnBqespAaV |
|---|---|
| Name | (Phenylthio)acetic acid, pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 238.102750992 u |
| Formula | C13H18O2S |
| InChI | InChI=1S/C13H18O2S/c1-2-3-7-10-15-13(14)11-16-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3 |
| InChIKey | CGTJOPWTGGHEGM-UHFFFAOYSA-N |
| Molecular Weight | 238.345 g/mol |
| SMILES | C1=CC=C(C=C1)SCC(OCCCCC)=O |