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Molecule
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
Identifiers
CAS Registry Number
4619-20-9
SMILES
Cc1ccc(C(=O)CCC(=O)O)cc1
InChI Key
OEEUWZITKKSXAZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(4-Methylphenyl)-4-Oxobutanoic Acid Systematic Name
- Benzenebutanoic acid, 4-methyl-γ-oxo- Synonym
- Propionic acid, 3-p-toluoyl- Synonym
- 4-Methyl-γ-oxobenzenebutanoic acid Synonym
- β-p-Toluoylpropionic acid Synonym
- 3-(p-Methylbenzoyl)propionic acid Synonym
- β-(4-Methylbenzoyl)propionic acid Synonym
- 3-(4-Methylbenzoyl)propanoic acid Synonym
- 4-Oxo-4-(4-methylphenyl)butanoic acid Synonym
- 3-(4-Methylbenzoyl)propionic acid Synonym
- 3-p-Toluoylpropionic acid Synonym
- 4-(4-Methylphenyl)-4-oxobutyric acid Synonym
- β-(4-Methylphenyl)propionic acid Synonym
- NSC 54788 Synonym
- 4-(4-Methylphenyl)-4-oxobutanoic acid Synonym
- 4-Oxo-4-(p-tolyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.214 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 |
| 54.37 Ų | RDKit | |
| LogP | 2.04252 | RDKit |
| 2.0425 | RDKit | |
| Molar Refractivity | 52.37930000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 192.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
