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4-Methoxy-Γ-Oxobenzenebutanoic Acid
CAS: 3153-44-4 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3153-44-4
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
3153-44-4
SMILES
COc1ccc(C(=O)CCC(=O)O)cc1
InChI Key
OMTDIBZSUZNVJK-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
Names and Synonyms
- 4-Methoxy-Γ-Oxobenzenebutanoic Acid Systematic Name
- 3-(p-Methoxybenzoyl)propanoic acid Synonym
- Benzenebutanoic acid, 4-methoxy-γ-oxo- Synonym
- Propionic acid, 3-p-anisoyl- Synonym
- 4-Methoxy-γ-oxobenzenebutanoic acid Synonym
- 3-p-Anisoylpropionic acid Synonym
- 3-(4-Methoxybenzoyl)propionic acid Synonym
- 3-(p-Methoxybenzoyl)propionic acid Synonym
- 3-(4-Methoxybenzoyl)propanoic acid Synonym
- 4-Oxo-4-(4-methoxyphenyl)butanoic acid Synonym
- β-(4-Methoxybenzoyl)propionic acid Synonym
- 4-(4-Methoxyphenyl)-4-oxobutyric acid Synonym
- 4-(4-Methoxyphenyl)-4-oxobutanoic acid Synonym
- NSC 12472 Synonym
- 4-(4-Methoxybenzoyl)propionic acid 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(O)CCC(=O)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OMTDIBZSUZNVJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | 4-Methoxy-γ-oxobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.7427 | RDKit |
| Molar Refractivity | 54.19430000000002 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 |
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
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