| SpectraBase Spectrum ID |
94d2xx5wJoF |
| Name |
2-Methyl-1,4-butanediol, bis(heptafluorobutyrate) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
496.035553080 u |
| Formula |
C13H10F14O4 |
| InChI |
InChI=1S/C13H10F14O4/c1-5(4-31-7(29)9(16,17)11(20,21)13(25,26)27)2-3-30-6(28)8(14,15)10(18,19)12(22,23)24/h5H,2-4H2,1H3 |
| InChIKey |
DSSSASSXAGZFOT-UHFFFAOYSA-N |
| Molecular Weight |
496.197 g/mol |
| SMILES |
C(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)CC(COC(=O)C(C(C(F)(F)F)(F)F)(F)F)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941074 |
