| SpectraBase Compound ID | IuFs6IW4xgh |
|---|---|
| InChI | InChI=1S/C22H30O4/c1-4-7-9-10-14-18(6-3)26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-5-2/h11-12,15-16,18H,4-8,13-14,17H2,1-3H3 |
| InChIKey | JNVLYZBLIVAYIS-UHFFFAOYSA-N |
| Mol Weight | 358.48 g/mol |
| Molecular Formula | C22H30O4 |
| Exact Mass | 358.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9ZUhX3QRXeH |
|---|---|
| Name | Phthalic acid, non-5-yn-3-yl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 358.214409442 u |
| Formula | C22H30O4 |
| InChI | InChI=1S/C22H30O4/c1-4-7-9-10-14-18(6-3)26-22(24)20-16-12-11-15-19(20)21(23)25-17-13-8-5-2/h11-12,15-16,18H,4-8,13-14,17H2,1-3H3 |
| InChIKey | JNVLYZBLIVAYIS-UHFFFAOYSA-N |
| Molecular Weight | 358.478 g/mol |
| SMILES | C(C1=C(C=CC=C1)C(=O)OCCCCC)(OC(CC)CC#CCCC)=O |