| SpectraBase Compound ID | ILGMpHT9FIE |
|---|---|
| InChI | InChI=1S/C12H22ClNO4/c1-2-3-4-5-9-17-11(15)6-8-14-12(16)18-10-7-13/h2-10H2,1H3,(H,14,16) |
| InChIKey | GMHCKYTVCNUYLS-UHFFFAOYSA-N |
| Mol Weight | 279.76 g/mol |
| Molecular Formula | C12H22ClNO4 |
| Exact Mass | 279.123736 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6bE3fMg31hI |
|---|---|
| Name | .beta.-Alanine, N-(2-chloroethoxycarbonyl)-, hexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 279.123735888 u |
| Formula | C12H22ClNO4 |
| InChI | InChI=1S/C12H22ClNO4/c1-2-3-4-5-9-17-11(15)6-8-14-12(16)18-10-7-13/h2-10H2,1H3,(H,14,16) |
| InChIKey | GMHCKYTVCNUYLS-UHFFFAOYSA-N |
| SMILES | CCCCCCOC(CCNC(OCCCl)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.899852 |