| SpectraBase Compound ID | 9Nq8aBJ5PnV |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-4-19(18-12-6-5-7-13-18)25-21(23)15-9-8-14-20(22)24-16-10-11-17(2)3/h5-7,12-13,17,19H,4,8-11,14-16H2,1-3H3 |
| InChIKey | HWSUVNWGMZRLJP-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 | BKn1Bv4a04E |
|---|---|
| Name | Adipic acid, isohexyl 1-phenylpropyl 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/c1-4-19(18-12-6-5-7-13-18)25-21(23)15-9-8-14-20(22)24-16-10-11-17(2)3/h5-7,12-13,17,19H,4,8-11,14-16H2,1-3H3 |
| InChIKey | HWSUVNWGMZRLJP-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCC(=O)OC(CC)C1=CC=CC=C1)CC(OCCCC(C)C)=O |