| SpectraBase Compound ID | 5nfZ63casie |
|---|---|
| InChI | InChI=1S/C19H20O4/c1-3-4-11-22-18(20)15-8-6-9-16(13-15)19(21)23-17-10-5-7-14(2)12-17/h5-10,12-13H,3-4,11H2,1-2H3 |
| InChIKey | NTVGPMAHVNZZPY-UHFFFAOYSA-N |
| Mol Weight | 312.37 g/mol |
| Molecular Formula | C19H20O4 |
| Exact Mass | 312.136159 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 66zheEfvlQh |
|---|---|
| Name | Isophthalic acid, butyl 3-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.136159120 u |
| Formula | C19H20O4 |
| InChI | InChI=1S/C19H20O4/c1-3-4-11-22-18(20)15-8-6-9-16(13-15)19(21)23-17-10-5-7-14(2)12-17/h5-10,12-13H,3-4,11H2,1-2H3 |
| InChIKey | NTVGPMAHVNZZPY-UHFFFAOYSA-N |
| Molecular Weight | 312.365 g/mol |
| SMILES | C1=C(C=C(C=C1)C)OC(C1=CC(=CC=C1)C(OCCCC)=O)=O |