| SpectraBase Compound ID | JvPjbHrmHer |
|---|---|
| InChI | InChI=1S/C20H26O4/c1-4-7-8-9-14-23-19(21)16-12-10-13-17(15-16)20(22)24-18(6-3)11-5-2/h10,12-13,15,18H,4,6-9,14H2,1-3H3 |
| InChIKey | XBFDISZTYYNSMM-UHFFFAOYSA-N |
| Mol Weight | 330.42 g/mol |
| Molecular Formula | C20H26O4 |
| Exact Mass | 330.183109 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8f1lvkkzd7E |
|---|---|
| Name | Isophthalic acid, hex-4-yn-3-yl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 330.183109313 u |
| Formula | C20H26O4 |
| InChI | InChI=1S/C20H26O4/c1-4-7-8-9-14-23-19(21)16-12-10-13-17(15-16)20(22)24-18(6-3)11-5-2/h10,12-13,15,18H,4,6-9,14H2,1-3H3 |
| InChIKey | XBFDISZTYYNSMM-UHFFFAOYSA-N |
| Molecular Weight | 330.424 g/mol |
| SMILES | C(OC(C1=CC(C(OCCCCCC)=O)=CC=C1)=O)(C#CC)CC |