| SpectraBase Compound ID | DitiiVCpPXk |
|---|---|
| InChI | InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3 |
| InChIKey | MUXGHJRHNFYSBX-UHFFFAOYSA-N |
| Mol Weight | 222.24 g/mol |
| Molecular Formula | C12H14O4 |
| Exact Mass | 222.089209 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3uApTw2FLYS |
|---|---|
| Name | Butanedioic acid, methyl phenylmethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.089208927 u |
| Formula | C12H14O4 |
| InChI | InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3 |
| InChIKey | MUXGHJRHNFYSBX-UHFFFAOYSA-N |
| Molecular Weight | 222.240 g/mol |
| SMILES | C1=C(C=CC=C1)COC(=O)CCC(OC)=O |