| SpectraBase Compound ID | IqiULHIxmbK |
|---|---|
| InChI | InChI=1S/C16H22O4/c1-3-5-6-11-20-16(18)14-9-7-8-13(12-14)15(17)19-10-4-2/h7-9,12H,3-6,10-11H2,1-2H3 |
| InChIKey | NXQPBIKRXIKGAA-UHFFFAOYSA-N |
| Mol Weight | 278.35 g/mol |
| Molecular Formula | C16H22O4 |
| Exact Mass | 278.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IfF3nAo7QIp |
|---|---|
| Name | Isophthalic acid, pentyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 278.151809184 u |
| Formula | C16H22O4 |
| InChI | InChI=1S/C16H22O4/c1-3-5-6-11-20-16(18)14-9-7-8-13(12-14)15(17)19-10-4-2/h7-9,12H,3-6,10-11H2,1-2H3 |
| InChIKey | NXQPBIKRXIKGAA-UHFFFAOYSA-N |
| Molecular Weight | 278.348 g/mol |
| SMILES | CCCCCOC(C=1C=C(C(OCCC)=O)C=CC1)=O |