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4-(4-Methylphenyl)-4-Oxobutanoic Acid
CAS: 4619-20-9 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4619-20-9
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
4-(4-Methylphenyl)-4-Oxobutanoic Acid
Benzenebutanoic acid, 4-methyl-γ-oxo-
Propionic acid, 3-p-toluoyl-
4-Methyl-γ-oxobenzenebutanoic acid
β-p-Toluoylpropionic acid
3-(p-Methylbenzoyl)propionic acid
β-(4-Methylbenzoyl)propionic acid
3-(4-Methylbenzoyl)propanoic acid
4-Oxo-4-(4-methylphenyl)butanoic acid
3-(4-Methylbenzoyl)propionic acid
3-p-Toluoylpropionic acid
4-(4-Methylphenyl)-4-oxobutyric acid
β-(4-Methylphenyl)propionic acid
NSC 54788
4-(4-Methylphenyl)-4-oxobutanoic acid
4-Oxo-4-(p-tolyl)butanoic acid
Identifiers:
SMILES:
Cc1ccc(C(=O)CCC(=O)O)cc1
InChI:
InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
Key Properties
Melting Point
94 °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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-(4-Methylphenyl)-4-oxobutanoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OEEUWZITKKSXAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 4-Methyl-γ-oxobenzenebutanoic acid | CAS Common Chemistry |
| 4-(4-Methylphenyl)-4-oxobutanoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 2.04252 | RDKit |
| Molar Refractivity | 52.37930000000002 | RDKit |
