| SpectraBase Compound ID | KiGVXr6VC1e |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-2-3-4-9-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-7-5-6-8-11-19/h12-15,19H,2-11,16H2,1H3 |
| InChIKey | XRPFQNHFLRCDAZ-UHFFFAOYSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5qYIiyPSxtv |
|---|---|
| Name | Terephthalic acid, cycloheptyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.214409442 u |
| Formula | C21H30O4 |
| InChI | InChI=1S/C21H30O4/c1-2-3-4-9-16-24-20(22)17-12-14-18(15-13-17)21(23)25-19-10-7-5-6-8-11-19/h12-15,19H,2-11,16H2,1H3 |
| InChIKey | XRPFQNHFLRCDAZ-UHFFFAOYSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | C1C(CCCCC1)OC(=O)C1=CC=C(C(OCCCCCC)=O)C=C1 |