| SpectraBase Spectrum ID |
79cs9Rf4JLK |
| Name |
Fumaric acid, (2-chlorocyclohexyl)methyl isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
330.159787045 u |
| Formula |
C17H27ClO4 |
| InChI |
InChI=1S/C17H27ClO4/c1-13(2)6-5-11-21-16(19)9-10-17(20)22-12-14-7-3-4-8-15(14)18/h9-10,13-15H,3-8,11-12H2,1-2H3/b10-9+ |
| InChIKey |
SFJYOUZEXBVLMQ-MDZDMXLPSA-N |
| Molecular Weight |
330.852 g/mol |
| SMILES |
C(OCC1C(CCCC1)Cl)(\C=C\C(OCCCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.800491 |
