| SpectraBase Compound ID | 26fnXU7rUcm |
|---|---|
| InChI | InChI=1S/C12H17ClO2/c13-6-11(14)15-12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10,12H,1-6H2/t7-,8+,9-,10+,12- |
| InChIKey | BJNHRIOWOPQYRA-BEYKUMDISA-N |
| Mol Weight | 228.72 g/mol |
| Molecular Formula | C12H17ClO2 |
| Exact Mass | 228.091707 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DeJ9AXmdrJX |
|---|---|
| Name | Chloroacetic acid, 2-adamantyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 228.091707485 u |
| Formula | C12H17ClO2 |
| InChI | InChI=1S/C12H17ClO2/c13-6-11(14)15-12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10,12H,1-6H2/t7-,8+,9-,10+,12- |
| InChIKey | BJNHRIOWOPQYRA-BEYKUMDISA-N |
| Molecular Weight | 228.719 g/mol |
| SMILES | [C@]12(C[C@@]3(C[C@](C2OC(CCl)=O)(C[C@](C1)(C3)[H])[H])[H])[H] |