Back to Search
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
Names and Synonyms:
4-Methoxy-Γ-Oxobenzenebutanoic Acid
3-(p-Methoxybenzoyl)propanoic acid
Benzenebutanoic acid, 4-methoxy-γ-oxo-
Propionic acid, 3-p-anisoyl-
4-Methoxy-γ-oxobenzenebutanoic acid
3-p-Anisoylpropionic acid
3-(4-Methoxybenzoyl)propionic acid
3-(p-Methoxybenzoyl)propionic acid
3-(4-Methoxybenzoyl)propanoic acid
4-Oxo-4-(4-methoxyphenyl)butanoic acid
β-(4-Methoxybenzoyl)propionic acid
4-(4-Methoxyphenyl)-4-oxobutyric acid
4-(4-Methoxyphenyl)-4-oxobutanoic acid
NSC 12472
4-(4-Methoxybenzoyl)propionic acid
Identifiers:
SMILES:
COc1ccc(C(=O)CCC(=O)O)cc1
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)
Key Properties
Melting Point
148-150 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
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 | |
| 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 |
| LogP | 1.7427 | RDKit |
| Molar Refractivity | 54.19430000000002 | RDKit |
