| SpectraBase Compound ID | J2TxOcQPBRS |
|---|---|
| InChI | InChI=1S/C20H21BrO4/c1-2-3-6-12-24-19(22)17-10-4-5-11-18(17)20(23)25-14-15-8-7-9-16(21)13-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3 |
| InChIKey | OYSAYSGNBLRIPU-UHFFFAOYSA-N |
| Mol Weight | 405.29 g/mol |
| Molecular Formula | C20H21BrO4 |
| Exact Mass | 404.062322 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 77c0icPbcmK |
|---|---|
| Name | Phthalic acid, 3-bromobenzyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.062322152 u |
| Formula | C20H21BrO4 |
| InChI | InChI=1S/C20H21BrO4/c1-2-3-6-12-24-19(22)17-10-4-5-11-18(17)20(23)25-14-15-8-7-9-16(21)13-15/h4-5,7-11,13H,2-3,6,12,14H2,1H3 |
| InChIKey | OYSAYSGNBLRIPU-UHFFFAOYSA-N |
| Molecular Weight | 405.288 g/mol |
| SMILES | C1=CC=CC(=C1C(OCCCCC)=O)C(OCC1=CC=CC(=C1)Br)=O |