| SpectraBase Compound ID | GAGaviZ7XmO |
|---|---|
| InChI | InChI=1S/C21H24O4/c1-4-5-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19-11-10-15(2)16(3)13-19/h7-11,13-14H,4-6,12H2,1-3H3 |
| InChIKey | CCBPFTCHMFINLW-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 | GR3nLRXcJjU |
|---|---|
| Name | Isophthalic acid, 3,4-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)25-19-11-10-15(2)16(3)13-19/h7-11,13-14H,4-6,12H2,1-3H3 |
| InChIKey | CCBPFTCHMFINLW-UHFFFAOYSA-N |
| Molecular Weight | 340.419 g/mol |
| SMILES | C(C1=CC(=CC=C1)C(OCCCCC)=O)(OC1=CC=C(C(=C1)C)C)=O |