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Molecule
Ethyl 3-(4-Methoxyphenyl)-3-Oxopropanoate
CAS: 2881-83-6 · C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2881-83-6
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
2881-83-6
SMILES
CCOC(=O)CC(=O)c1ccc(OC)cc1
InChI Key
KRAHENMBSVAAHD-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
Names and Synonyms
- Ethyl 3-(4-Methoxyphenyl)-3-Oxopropanoate Common Name
- Benzenepropanoic acid, 4-methoxy-β-oxo-, ethyl ester Synonym
- Acetic acid, p-anisoyl-, ethyl ester Synonym
- Ethyl p-anisoylacetate Synonym
- 2-(p-Methoxybenzoyl)acetic acid ethyl ester Synonym
- Ethyl (4-methoxybenzoyl)acetate Synonym
- Ethyl (p-methoxybenzoyl)acetate Synonym
- Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate Synonym
- NSC 69701 Synonym
- 4-Methoxy-β-oxobenzenepropanoic acid ethyl ester Synonym
- Ethyl 2-(4-methoxybenzoyl)acetate Synonym
- Ethyl 3-(4-methoxyphenyl)-3-oxopropionate Synonym
- 3-(4-Methoxyphenyl)-3-oxo-propionic acid ethyl ester Synonym
- (4-Methoxybenzoyl)acetic acid ethyl ester Synonym
- 3-(4-Methoxyphenyl)-3-oxopropanoic acid ethyl ester Synonym
- 3-Oxo-3-(4-methoxyphenyl)propanoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1753 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRAHENMBSVAAHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.8311000000000002 | RDKit |
| 1.8311 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 58.574500000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
| Boiling Point | 180-190 °C @ 10-12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 222.24 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
