| SpectraBase Compound ID | 3YrOoY29qbx |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-10-17(11-6-2)25-21(23)19-14-8-7-13-18(19)20(22)24-15-9-12-16(3)4/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3 |
| InChIKey | AVAODXYDFYMSAL-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9hYYjpSHwWE |
|---|---|
| Name | Phthalic acid, hept-4-yl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-5-10-17(11-6-2)25-21(23)19-14-8-7-13-18(19)20(22)24-15-9-12-16(3)4/h7-8,13-14,16-17H,5-6,9-12,15H2,1-4H3 |
| InChIKey | AVAODXYDFYMSAL-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C1=CC(=C(C=C1)C(OC(CCC)CCC)=O)C(OCCCC(C)C)=O |