| SpectraBase Compound ID | LHyc53eFBYe |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-4-6-8-9-10-11-16-25-21(23)19-14-12-15-20(17-19)22(24)26-18(3)13-7-5-2/h12,14-15,17-18H,4-11,13,16H2,1-3H3 |
| InChIKey | QDAVRULPDSFRMT-UHFFFAOYSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dc1faL5F2PC |
|---|---|
| Name | Isophthalic acid, hex-2-yl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-4-6-8-9-10-11-16-25-21(23)19-14-12-15-20(17-19)22(24)26-18(3)13-7-5-2/h12,14-15,17-18H,4-11,13,16H2,1-3H3 |
| InChIKey | QDAVRULPDSFRMT-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | C1=C(C=CC=C1C(OC(CCCC)C)=O)C(=O)OCCCCCCCC |