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Ethyl 3-(4-Hydroxy-3-Methoxyphenyl)Propionate
CAS: 61292-90-8 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61292-90-8
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Ethyl 3-(4-Hydroxy-3-Methoxyphenyl)Propionate
Benzenepropanoic acid, 4-hydroxy-3-methoxy-, ethyl ester
Hydrocinnamic acid, 4-hydroxy-3-methoxy-, ethyl ester
Ethyl dihydroferulate
Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate
Ethyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
Ethyl 4-hydroxy-3-methoxybenzenepropanoate
Ethyl β-(4-hydroxy-3-methoxyphenyl)propionate
Identifiers:
SMILES:
CCOC(=O)CCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3
Key Properties
Boiling Point
80-100 °C @ Press: 0.05 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.256 g/mol | RDKit | |
| 224.104858992 g/mol | RDKit | |
| Boiling Point | 80-100 °C @ Press: 0.05 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4,6,8,13H,3,5,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFJQZDADXNOFTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 1.8964999999999999 | RDKit |
| Molar Refractivity | 59.61280000000004 | RDKit |
