| SpectraBase Compound ID | 32eU71IbUpn |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-7-9-10-15-24-20(22)17-12-11-13-18(16-17)21(23)25-19(6-3)14-8-5-2/h11-13,16,19H,4-10,14-15H2,1-3H3 |
| InChIKey | MZYXISKVPDPMJI-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H7LcgAITiwM |
|---|---|
| Name | Isophthalic acid, hept-3-yl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-4-7-9-10-15-24-20(22)17-12-11-13-18(16-17)21(23)25-19(6-3)14-8-5-2/h11-13,16,19H,4-10,14-15H2,1-3H3 |
| InChIKey | MZYXISKVPDPMJI-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=C(C=C(C=C1)C(=O)OCCCCCC)C(OC(CC)CCCC)=O |