| SpectraBase Compound ID | 31qqYGkYMG8 |
|---|---|
| InChI | InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-29-25(27)23-20-17-16-19-22(23)24(26)28-2/h16-17,19-20H,3-15,18,21H2,1-2H3 |
| InChIKey | CPCNZWLOGJACQU-UHFFFAOYSA-N |
| Mol Weight | 404.6 g/mol |
| Molecular Formula | C25H40O4 |
| Exact Mass | 404.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ITcrAlFnZMC |
|---|---|
| Name | Hexadecyl methyl phthalate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.292659764 u |
| Formula | C25H40O4 |
| InChI | InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-29-25(27)23-20-17-16-19-22(23)24(26)28-2/h16-17,19-20H,3-15,18,21H2,1-2H3 |
| InChIKey | CPCNZWLOGJACQU-UHFFFAOYSA-N |
| Molecular Weight | 404.591 g/mol |
| SMILES | C1=CC=CC(=C1C(=O)OCCCCCCCCCCCCCCCC)C(=O)OC |