| SpectraBase Compound ID | Ffd5Ou6Cxfl |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-16(2)8-7-15-24-20(22)17-11-13-18(14-12-17)21(23)25-19-9-5-3-4-6-10-19/h11-14,16,19H,3-10,15H2,1-2H3 |
| InChIKey | IBFJZIWDRASNAR-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 | 58sN2H47n7x |
|---|---|
| Name | Terephthalic acid, cycloheptyl isohexyl 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/c1-16(2)8-7-15-24-20(22)17-11-13-18(14-12-17)21(23)25-19-9-5-3-4-6-10-19/h11-14,16,19H,3-10,15H2,1-2H3 |
| InChIKey | IBFJZIWDRASNAR-UHFFFAOYSA-N |
| Molecular Weight | 346.467 g/mol |
| SMILES | C1(CCCCCC1)OC(=O)C1=CC=C(C=C1)C(OCCCC(C)C)=O |