| SpectraBase Compound ID | BFoWMRTbqFt |
|---|---|
| InChI | InChI=1S/C21H31ClO5/c1-2-15-26-20(23)13-7-5-3-4-6-8-14-21(24)27-17-16-25-19-12-10-9-11-18(19)22/h9-12H,2-8,13-17H2,1H3 |
| InChIKey | OJIINOFULAOQQU-UHFFFAOYSA-N |
| Mol Weight | 398.93 g/mol |
| Molecular Formula | C21H31ClO5 |
| Exact Mass | 398.186002 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DV4vCxpRrng |
|---|---|
| Name | Sebacic acid, 2-(2-chlorophenoxy)ethyl propyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.186001793 u |
| Formula | C21H31ClO5 |
| InChI | InChI=1S/C21H31ClO5/c1-2-15-26-20(23)13-7-5-3-4-6-8-14-21(24)27-17-16-25-19-12-10-9-11-18(19)22/h9-12H,2-8,13-17H2,1H3 |
| InChIKey | OJIINOFULAOQQU-UHFFFAOYSA-N |
| Molecular Weight | 398.927 g/mol |
| SMILES | C(CCCCCCCC(OCCOC1=C(C=CC=C1)Cl)=O)C(OCCC)=O |