| SpectraBase Compound ID | 9av9efo0Kda |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-17(2)16-24-20(22)14-8-6-4-5-7-9-15-21(23)25-19-13-11-10-12-18(19)3/h10-13,17H,4-9,14-16H2,1-3H3 |
| InChIKey | MYHKHEXPGVVRTN-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 | J9J5nYE10Fv |
|---|---|
| Name | Sebacic acid, isobutyl 2-methylphenyl 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/c1-17(2)16-24-20(22)14-8-6-4-5-7-9-15-21(23)25-19-13-11-10-12-18(19)3/h10-13,17H,4-9,14-16H2,1-3H3 |
| InChIKey | MYHKHEXPGVVRTN-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(CCCCCCC(OC=1C(C)=CC=CC1)=O)CC(OCC(C)C)=O |