| SpectraBase Compound ID | BjUI083gMP9 |
|---|---|
| InChI | InChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-12-16-26-21(24)19-14-13-15-20(17-19)22(25)27-18-23(2,3)4/h13-15,17H,5-12,16,18H2,1-4H3 |
| InChIKey | FSANWLFBIWWHDC-UHFFFAOYSA-N |
| Mol Weight | 376.5 g/mol |
| Molecular Formula | C23H36O4 |
| Exact Mass | 376.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H2McXNefSO7 |
|---|---|
| Name | Isophthalic acid, decyl neopentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 376.261359635 u |
| Formula | C23H36O4 |
| InChI | InChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-12-16-26-21(24)19-14-13-15-20(17-19)22(25)27-18-23(2,3)4/h13-15,17H,5-12,16,18H2,1-4H3 |
| InChIKey | FSANWLFBIWWHDC-UHFFFAOYSA-N |
| Molecular Weight | 376.537 g/mol |
| SMILES | C(C1=CC(=CC=C1)C(OCCCCCCCCCC)=O)(OCC(C)(C)C)=O |