| SpectraBase Compound ID | BfJK6VZGDZD |
|---|---|
| InChI | InChI=1S/C21H24O4/c1-4-5-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19-13-15(2)10-11-16(19)3/h7-11,13-14H,4-6,12H2,1-3H3 |
| InChIKey | UJYYHOJJTMVRLA-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 | IO105SZdl3h |
|---|---|
| Name | Isophthalic acid, 2,5-dimethylphenyl pentyl 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/c1-4-5-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19-13-15(2)10-11-16(19)3/h7-11,13-14H,4-6,12H2,1-3H3 |
| InChIKey | UJYYHOJJTMVRLA-UHFFFAOYSA-N |
| Molecular Weight | 340.419 g/mol |
| SMILES | CC1=C(C=C(C=C1)C)OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O |