| SpectraBase Compound ID | AM0RvG6PCJh |
|---|---|
| InChI | InChI=1S/C22H33BrO4/c1-18(2)10-9-17-26-21(24)11-7-5-3-4-6-8-12-22(25)27-20-15-13-19(23)14-16-20/h13-16,18H,3-12,17H2,1-2H3 |
| InChIKey | XHEDREBGWADVTJ-UHFFFAOYSA-N |
| Mol Weight | 441.4 g/mol |
| Molecular Formula | C22H33BrO4 |
| Exact Mass | 440.156223 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6o4uSbH2iUi |
|---|---|
| Name | Sebacic acid, 4-bromophenyl isohexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.156222539 u |
| Formula | C22H33BrO4 |
| InChI | InChI=1S/C22H33BrO4/c1-18(2)10-9-17-26-21(24)11-7-5-3-4-6-8-12-22(25)27-20-15-13-19(23)14-16-20/h13-16,18H,3-12,17H2,1-2H3 |
| InChIKey | XHEDREBGWADVTJ-UHFFFAOYSA-N |
| Molecular Weight | 441.406 g/mol |
| SMILES | C(CCCCCCCC(OC1=CC=C(C=C1)Br)=O)C(OCCCC(C)C)=O |