Back to Search
Molecule
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
Identifiers
CAS Registry Number
22027-50-5
SMILES
COC(=O)CC(=O)c1ccc(OC)cc1
InChI Key
VXXOASOINNOPGR-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 4-Methoxy-Β-Oxobenzenepropanoate Common Name
- Benzenepropanoic acid, 4-methoxy-β-oxo-, methyl ester Synonym
- Acetic acid, p-anisoyl-, methyl ester Synonym
- Methyl 4-methoxy-β-oxobenzenepropanoate Synonym
- Methyl 3-(4-methoxyphenyl)-3-oxopropionate Synonym
- Methyl (4-methoxybenzoyl)acetate Synonym
- (4-Methoxybenzoyl)acetic acid methyl ester Synonym
- 3-Oxo-3-(4-methoxyphenyl)propionic acid methyl ester Synonym
- 3-(4-Methoxyphenyl)-3-oxopropanoic acid methyl ester Synonym
- Methyl 3-(4-methoxyphenyl)-3-oxopropanoate Synonym
- Methyl 3-oxo-3-(4-methoxyphenyl)propanoate Synonym
- 3-(4-Methoxyphenyl)-3-oxo-propionic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.4409999999999998 | RDKit |
| 1.441 | RDKit | |
| 1.46 | chempirical lib | |
| Molar Refractivity | 53.957500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
| Boiling Point | 147 °C @ 2.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
Convert
Quick conversion
MW = 208.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O4.
3-(2,5-Dimethoxyphenyl)-2-Propenoic Acid
CAS 10538-51-9
Ethyl Caffeate
CAS 102-37-4
2-Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2R,3S)-
CAS 105560-93-8
Benzylsuccinic Acid
CAS 884-33-3
2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (2E)-
CAS 16909-09-4
2-Propenoic acid, 3-(3,5-dimethoxyphenyl)-
CAS 16909-11-8
