| SpectraBase Compound ID | BbuhA42i2r2 |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-16(2)10-9-15-24-20(22)13-7-8-14-21(23)25-19-12-6-5-11-18(19)17(3)4/h5-6,11-12,16-17H,7-10,13-15H2,1-4H3 |
| InChIKey | RGNBEWDKELBOJL-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 | GeF7aDl87NS |
|---|---|
| Name | Adipic acid, isohexyl 2-isopropylphenyl 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/c1-16(2)10-9-15-24-20(22)13-7-8-14-21(23)25-19-12-6-5-11-18(19)17(3)4/h5-6,11-12,16-17H,7-10,13-15H2,1-4H3 |
| InChIKey | RGNBEWDKELBOJL-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(C(=O)OC1=C(C=CC=C1)C(C)C)CCCC(OCCCC(C)C)=O |