| SpectraBase Compound ID | 3lpxP9b5iJh |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-6-7-8-9-14-24-20(22)18-11-10-12-19(16-18)21(23)25-15-13-17(3)5-2/h10-12,16-17H,4-9,13-15H2,1-3H3 |
| InChIKey | KSVBXMCTIQZCFP-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 | 7bWrQDb26wW |
|---|---|
| Name | Isophthalic acid, heptyl 3-methylpentyl 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/c1-4-6-7-8-9-14-24-20(22)18-11-10-12-19(16-18)21(23)25-15-13-17(3)5-2/h10-12,16-17H,4-9,13-15H2,1-3H3 |
| InChIKey | KSVBXMCTIQZCFP-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCCCCC |