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Methyl 4-Methoxy-Β-Oxobenzenepropanoate
CAS: 22027-50-5 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22027-50-5
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
Methyl 4-Methoxy-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 4-methoxy-β-oxo-, methyl ester
Acetic acid, p-anisoyl-, methyl ester
Methyl 4-methoxy-β-oxobenzenepropanoate
Methyl 3-(4-methoxyphenyl)-3-oxopropionate
Methyl (4-methoxybenzoyl)acetate
(4-Methoxybenzoyl)acetic acid methyl ester
3-Oxo-3-(4-methoxyphenyl)propionic acid methyl ester
3-(4-Methoxyphenyl)-3-oxopropanoic acid methyl ester
Methyl 3-(4-methoxyphenyl)-3-oxopropanoate
Methyl 3-oxo-3-(4-methoxyphenyl)propanoate
3-(4-Methoxyphenyl)-3-oxo-propionic acid methyl ester
Identifiers:
SMILES:
COC(=O)CC(=O)c1ccc(OC)cc1
InChI:
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3
Key Properties
Boiling Point
147 °C @ Press: 2.5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Boiling Point | 147 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-9)10(12)7-11(13)15-2/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXXOASOINNOPGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-methoxy-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.4409999999999998 | RDKit |
| Molar Refractivity | 53.957500000000024 | RDKit |
