| SpectraBase Compound ID | ESHXmJhjTYm |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3 |
| InChIKey | NGKXTAOKHBDGFU-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 | 2zXp8GnLS56 |
|---|---|
| Name | Benzeneacetic acid, .alpha.-hydroxy-, pentyl 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/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3 |
| InChIKey | NGKXTAOKHBDGFU-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C1=C(C=CC=C1)C(C(=O)OCCCCC)O |