| SpectraBase Compound ID | 2u88tCJyrgn |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-5-6-7-8-9-15-24-20(22)18-10-12-19(13-11-18)21(23)25-16-14-17(2)3/h10-13,17H,4-9,14-16H2,1-3H3 |
| InChIKey | OKTXXUDNYRYQHC-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 | IwtpgMuHftQ |
|---|---|
| Name | Terephthalic acid, 3-methylbutyl octyl 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/c1-4-5-6-7-8-9-15-24-20(22)18-10-12-19(13-11-18)21(23)25-16-14-17(2)3/h10-13,17H,4-9,14-16H2,1-3H3 |
| InChIKey | OKTXXUDNYRYQHC-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OCCC(C)C)=O)C(OCCCCCCCC)=O |