| SpectraBase Spectrum ID |
CzdGxChPRop |
| Name |
3-Hydroxymandelic acid, o,o'-bis(heptafluorobutyryl)-, 1,1,1-trifluoro-2-propyl ester (stereoisomer 2) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
656.012766775 u |
| Formula |
C19H9F17O6 |
| InChI |
InChI=1S/C19H9F17O6/c1-6(15(24,25)26)40-10(37)9(42-12(39)14(22,23)17(29,30)19(34,35)36)7-3-2-4-8(5-7)41-11(38)13(20,21)16(27,28)18(31,32)33/h2-6,9H,1H3 |
| InChIKey |
AAFGRUUYWVUTEQ-UHFFFAOYSA-N |
| Molecular Weight |
656.248 g/mol |
| SMILES |
C(C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=CC=C1)(OC(C(F)(F)F)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.971836 |
