| SpectraBase Compound ID | 3IUNzAJz5vs |
|---|---|
| InChI | InChI=1S/C12H14O4/c1-7-5-9(6-8(2)12(7)16)10(13)3-4-11(14)15/h5-6,16H,3-4H2,1-2H3,(H,14,15) |
| InChIKey | KKCAMFSPJNWASG-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 | 1liSrdEGfKZ |
|---|---|
| Name | 4-(3,5-Dimethyl-4-oxidanyl-phenyl)-4-oxidanylidene-butanoic acid |
| 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/c1-7-5-9(6-8(2)12(7)16)10(13)3-4-11(14)15/h5-6,16H,3-4H2,1-2H3,(H,14,15) |
| InChIKey | KKCAMFSPJNWASG-UHFFFAOYSA-N |
| Molecular Weight | 222.240 g/mol |
| SMILES | C=1(C=C(C)C(=C(C1)C)O)C(=O)CCC(=O)O |