| SpectraBase Compound ID | 3afLCaq9hJE |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-6-7-15-24-20(22)18-11-13-19(14-12-18)21(23)25-17(4)10-8-9-16(2)3/h11-14,16-17H,5-10,15H2,1-4H3 |
| InChIKey | AGXXMXYOFQHOPU-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 | CBvRykSmQ1D |
|---|---|
| Name | Terephthalic acid, 6-methylhept-2-yl 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/c1-5-6-7-15-24-20(22)18-11-13-19(14-12-18)21(23)25-17(4)10-8-9-16(2)3/h11-14,16-17H,5-10,15H2,1-4H3 |
| InChIKey | AGXXMXYOFQHOPU-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OC(C)CCCC(C)C |