| SpectraBase Compound ID | EB4FmGs7OrB |
|---|---|
| InChI | InChI=1S/C20H27ClO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3/t17-,19-,20-/m1/s1 |
| InChIKey | MWRMHYVNXAYJRV-MISYRCLQSA-N |
| Mol Weight | 318.89 g/mol |
| Molecular Formula | C20H27ClO |
| Exact Mass | 318.175043 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HsCkF2mk6Gk |
|---|---|
| Name | Dehydroabietoyl chloride |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.175043188 u |
| Formula | C20H27ClO |
| InChI | InChI=1S/C20H27ClO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3/t17-,19-,20-/m1/s1 |
| InChIKey | MWRMHYVNXAYJRV-MISYRCLQSA-N |
| Molecular Weight | 318.888 g/mol |
| SMILES | [C@@]12([C@]([C@@](C(=O)Cl)(C)CCC2)(CCC2=C1C=CC(C(C)C)=C2)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.804615 |