| SpectraBase Compound ID | JqqJkWC0dwe |
|---|---|
| InChI | InChI=1S/C20H28O4/c1-4-5-9-23-19(21)16-7-6-8-17(13-16)20(22)24-18-11-14(2)10-15(3)12-18/h6-8,13-15,18H,4-5,9-12H2,1-3H3 |
| InChIKey | NEOOEABWSNGRLC-UHFFFAOYSA-N |
| Mol Weight | 332.44 g/mol |
| Molecular Formula | C20H28O4 |
| Exact Mass | 332.198759 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IpLBbTB319N |
|---|---|
| Name | Isophthalic acid, butyl 3,5-dimethylcyclohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.198759378 u |
| Formula | C20H28O4 |
| InChI | InChI=1S/C20H28O4/c1-4-5-9-23-19(21)16-7-6-8-17(13-16)20(22)24-18-11-14(2)10-15(3)12-18/h6-8,13-15,18H,4-5,9-12H2,1-3H3 |
| InChIKey | NEOOEABWSNGRLC-UHFFFAOYSA-N |
| Molecular Weight | 332.440 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCCC)=O)C(OC1CC(C)CC(C)C1)=O |