| SpectraBase Compound ID | FPOrJAceJWC |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-4-6-8-11-16(3)24-20(22)18-13-10-12-17(15-18)19(21)23-14-9-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3 |
| InChIKey | IMBPNVBAGWNOKA-UHFFFAOYSA-N |
| Mol Weight | 334.46 g/mol |
| Molecular Formula | C20H30O4 |
| Exact Mass | 334.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9S34VH6TksI |
|---|---|
| Name | Isophthalic acid, hept-2-yl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.214409442 u |
| Formula | C20H30O4 |
| InChI | InChI=1S/C20H30O4/c1-4-6-8-11-16(3)24-20(22)18-13-10-12-17(15-18)19(21)23-14-9-7-5-2/h10,12-13,15-16H,4-9,11,14H2,1-3H3 |
| InChIKey | IMBPNVBAGWNOKA-UHFFFAOYSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCC |