| SpectraBase Compound ID | GB1B9aGuNIl |
|---|---|
| InChI | InChI=1S/C21H24O4/c1-15(2)7-6-14-24-20(22)17-10-12-18(13-11-17)21(23)25-19-9-5-4-8-16(19)3/h4-5,8-13,15H,6-7,14H2,1-3H3 |
| InChIKey | NSHPJPYQDTVBHU-UHFFFAOYSA-N |
| Mol Weight | 340.42 g/mol |
| Molecular Formula | C21H24O4 |
| Exact Mass | 340.167459 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 586Q5z6Xc2F |
|---|---|
| Name | Terephthalic acid, isohexyl 2-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.167459249 u |
| Formula | C21H24O4 |
| InChI | InChI=1S/C21H24O4/c1-15(2)7-6-14-24-20(22)17-10-12-18(13-11-17)21(23)25-19-9-5-4-8-16(19)3/h4-5,8-13,15H,6-7,14H2,1-3H3 |
| InChIKey | NSHPJPYQDTVBHU-UHFFFAOYSA-N |
| Molecular Weight | 340.419 g/mol |
| SMILES | CC(C)CCCOC(C1=CC=C(C=C1)C(OC1=CC=CC=C1C)=O)=O |