| SpectraBase Compound ID | KefKbr3GRzg |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-3-8-15-12-7-5-6-11(10-12)13(14)16-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3 |
| InChIKey | SXQYCRYTLYTBBS-UHFFFAOYSA-N |
| Mol Weight | 222.28 g/mol |
| Molecular Formula | C13H18O3 |
| Exact Mass | 222.125594 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FH01cdtt1ls |
|---|---|
| Name | Benzoic acid, 3-propyloxy-, propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.125594437 u |
| Formula | C13H18O3 |
| InChI | InChI=1S/C13H18O3/c1-3-8-15-12-7-5-6-11(10-12)13(14)16-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3 |
| InChIKey | SXQYCRYTLYTBBS-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC)=O)OCCC |