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| IUPAC Name: | 3-(3,4-dimethoxyphenyl)propanoic acid |
| Description: | 3-(3,4-Dimethoxyphenyl)propionic acid (CAS# 2107-70-2) is one of the novel circulating coffee metabolites in human plasma. |
| Molecular Weight: | 210.23 |
| Molecular Formula: | C11H14O4 |
| Canonical SMILES: | COC1=C(C=C(C=C1)CCC(=O)O)OC |
| InChI: | InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) |
| InChI Key: | LHHKQWQTBCTDQM-UHFFFAOYSA-N |
| Boiling Point: | 344.2 °C at 760 mmHg |
| Purity: | > 98.0 % (T) |
| Density: | 1.159 g/cm3 |
| Appearance: | Slightly beige crystalline powder |
| MDL: | MFCD00002774 |
| LogP: | 1.72100 |
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