| SpectraBase Compound ID | FN8YFQORoNz |
|---|---|
| InChI | InChI=1S/C12H14O4/c1-8-3-4-10(7-9(8)2)16-12(15)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14) |
| InChIKey | PNSKMJTZCYXFRS-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 | 6DTsd48XTxw |
|---|---|
| Name | Butanedioic acid, mono(3,4-dimethylphenyl) 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/c1-8-3-4-10(7-9(8)2)16-12(15)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14) |
| InChIKey | PNSKMJTZCYXFRS-UHFFFAOYSA-N |
| Molecular Weight | 222.240 g/mol |
| SMILES | CC1=CC=C(C=C1C)OC(=O)CCC(O)=O |