| SpectraBase Spectrum ID |
3JXFf9jztQU |
| Name |
Terephthalic acid, 3-bromobenzyl butyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
390.046672088 u |
| Formula |
C19H19BrO4 |
| InChI |
InChI=1S/C19H19BrO4/c1-2-3-11-23-18(21)15-7-9-16(10-8-15)19(22)24-13-14-5-4-6-17(20)12-14/h4-10,12H,2-3,11,13H2,1H3 |
| InChIKey |
IOTJGPNDAOOZKE-UHFFFAOYSA-N |
| Molecular Weight |
391.261 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCC1=CC(=CC=C1)Br)=O)C(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934857 |
