| SpectraBase Compound ID | BNQ2RUTZWfw |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h6-9H,3-5,10H2,1-2H3 |
| InChIKey | PMQWMUPLNBYIBS-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 | 4Fclm0jbLgh |
|---|---|
| Name | Benzoic acid, 4-pentyloxy-, methyl 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/c1-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15-2/h6-9H,3-5,10H2,1-2H3 |
| InChIKey | PMQWMUPLNBYIBS-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C1=CC(=CC=C1C(OC)=O)OCCCCC |