| SpectraBase Compound ID | HjKe0il8V1a |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-7-9-15-24-20(22)17-12-10-13-18(16-17)21(23)25-19(11-6-3)14-8-5-2/h10,12-13,16,19H,4-9,11,14-15H2,1-3H3 |
| InChIKey | VHVACSDIZGCJLH-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 | 3WDHI0A2p8T |
|---|---|
| Name | Isophthalic acid, 4-octyl pentyl 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/c1-4-7-9-15-24-20(22)17-12-10-13-18(16-17)21(23)25-19(11-6-3)14-8-5-2/h10,12-13,16,19H,4-9,11,14-15H2,1-3H3 |
| InChIKey | VHVACSDIZGCJLH-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)CCC)CCC |