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| CAS No.: | 4619-20-9 |
|---|---|
| Name: | 3-(4-Methylbenzoyl)propionic acid |
| Article Data: | 100 |
| Molecular Structure: | |
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| Formula: | C11H12 O3 |
| Molecular Weight: | 192.214 |
| Synonyms: | Propionicacid, 3-p-toluoyl- (6CI,7CI,8CI); 3-(4-Methylbenzoyl)propanoic acid;3-(4-Methylbenzoyl)propionic acid; 3-(p-Methylbenzoyl)propionic acid;3-p-Toluoylpropionic acid; 4-(4-Methylphenyl)-4-oxobutanoic acid;4-(4-Methylphenyl)-4-oxobutyric acid; 4-Methyl-g-oxobenzenebutanoic acid;4-Oxo-4-(4-methylphenyl)butanoic acid; 4-Oxo-4-(p-tolyl)butanoic acid; NSC54788; b-(4-Methylbenzoyl)propionic acid;b-(4-Methylphenyl)propionic acid; b-p-Toluoylpropionic acid |
| Density: | 1.165 g/cm3 |
| Melting Point: | 127-130 °C(lit.) |
| Boiling Point: | 378.8 °C at 760 mmHg |
| Flash Point: | 197 °C |
| Solubility: | insoluble in water |
| Appearance: | white - off-white Crystalline powder |
| Hazard Symbols: |
|
| Risk Codes: | R36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.37000 |
| LogP: | 2.04250 |
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| Conditions | Yield |
|---|---|
| Stage #1: succinic acid anhydride With aluminum (III) chloride In dichloromethane at 20℃; for 0.0833333h; Schlenk technique; Sealed tube; Stage #2: toluene In dichloromethane at 20℃; Schlenk technique; Sealed tube; | 99% |
| With aluminum (III) chloride at 50 - 60℃; for 2h; Friedel-Crafts Acylation; | 99.3% |
| With aluminum (III) chloride at 60℃; Friedel-Crafts Acylation; Ionic liquid; Irradiation; | 95% |
- 20972-36-5
(E)-4-oxo-4-(p-tolyl)but-2-enoic acid
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium In methanol at 20℃; for 10h; | 99% |
| With trifluoroacetic acid; lithium chloride In methanol Inert atmosphere; Electrolysis; |
| Conditions | Yield |
|---|---|
| Stage #1: ethyl 4-oxo-4-(p-tolyl)butanoate With sodium hydroxide In methanol at 20℃; for 3h; Stage #2: With hydrogenchloride In water | 97% |
- 78861-22-0
Methyl (E)-4-hydroxy-4-(4'-methylphenyl)but-2-enoate
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water for 1h; Heating; | 78% |
| Multi-step reaction with 3 steps 1: 91 percent / active MnO2 / CH2Cl2 / 3 h / Ambient temperature 2: NaBH4 / methanol; H2O / 1.) 5-10 deg C, 30 min , 2.) RT , 1 h 3: 78 percent / NaOH / ethanol; H2O / 1 h / Heating View Scheme |
- 21053-98-5
5-(4-methylphenyl)-3H-furan-2-one
- 62-55-5
thioacetamide
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| at 120 - 130℃; for 4h; | 45% |
- 78861-19-5
Methyl 3-bromo-4-keto-4-(4'-methylphenyl)butanoate
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 31 percent / NaBH4, NaHCO3 / methanol; H2O / 1.5 h / 28 °C 2: 78 percent / NaOH / ethanol; H2O / 1 h / Heating View Scheme | |
| Multi-step reaction with 4 steps 1: 31 percent / NaBH4, NaHCO3 / methanol; H2O / 1.5 h / 28 °C 2: 91 percent / active MnO2 / CH2Cl2 / 3 h / Ambient temperature 3: NaBH4 / methanol; H2O / 1.) 5-10 deg C, 30 min , 2.) RT , 1 h 4: 78 percent / NaOH / ethanol; H2O / 1 h / Heating View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: copper(I) cyanide di(lithium chloride) / tetrahydrofuran / 3 h / -15 - 20 °C / Inert atmosphere 2: sodium hydroxide / methanol / 3 h / 20 °C View Scheme |
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydrogen; palladium 10% on activated carbon / ethyl acetate / 24 h / 20 °C 2: ω-transaminase from Burkholderia graminis C4D1M; piruvate; pyridoxal 5'-phosphate / dimethyl sulfoxide / 24 h / pH 7.0 / Resolution of racemate; Enzymatic reaction View Scheme |
A
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| With pyridoxal 5'-phosphate; ω-transaminase from Burkholderia graminis C4D1M; piruvate In dimethyl sulfoxide for 24h; pH=7.0; Reagent/catalyst; Resolution of racemate; Enzymatic reaction; | A n/a B n/a |
- 108-30-5
succinic acid anhydride
- 4294-57-9
para-methylphenylmagnesium bromide
- 4619-20-9
3-(4-methylbenzoyl)propionic acid
| Conditions | Yield |
|---|---|
| Stage #1: succinic acid anhydride; para-methylphenylmagnesium bromide With iron(III)-acetylacetonate In tetrahydrofuran at -40 - 20℃; Inert atmosphere; Stage #2: With hydrogenchloride In water pH=Ca. 1; Inert atmosphere; |
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Chemistry
Molecule structure of 3-(4-Methylbenzoyl)propionic acid (CAS NO.4619-20-9):
IUPAC Name: 4-(4-Methylphenyl)-4-oxobutanoic acid
Molecular Weight: 192.21118 [g/mol]
Molecular Formula: C11H12O3
Index of Refraction: 1.542
Molar Refractivity: 51.93 cm3
Molar Volume: 164.8 cm3
Surface Tension: 46.8 dyne/cm
Density: 1.165 g/cm3
Melting Point: 127-130 °C(lit.)
Flash Point: 197 °C
Enthalpy of Vaporization: 66.11 kJ/mol
Boiling Point: 378.8 °C at 760 mmHg
Vapour Pressure: 2.06E-06 mmHg at 25 °C
Water Solubility: insoluble
XLogP3: 1.9
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 7
Exact Mass: 192.078644
MonoIsotopic Mass: 192.078644
Topological Polar Surface Area: 54.4
Heavy Atom Count: 14
Canonical SMILES: CC1=CC=C(C=C1)C(=O)CCC(=O)O
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)
InChIKey: OEEUWZITKKSXAZ-UHFFFAOYSA-N
Product Categories: Miscellaneous; C11 to C12; Carbonyl Compounds; Carboxylic Acids
Production
1. 1 gram of butanedioic anhydride and 8 ml of toluene are added to a 50ml three-necked flask.
2. Add 3 grams of anhydrous aluminum chloride while stirring.
3. The mixture is then heated to 90 °C for 30 minutes to reflux while stirring.
4. After that the mixture is first cooled to room temperature and then further cooled by the mixture of water and ice.
5. Then the mixture of 6 ml of condensed hydrochloric acid and 6 grams of ice is added to make the aluminum carboxylate undergo a complete hydrolysis.
6. Toluene is separated from the mixture by steam distillation.
7. Then cool the mixture to room temperature and the acid solidifies.
8. The acid is separated by suction filtration and then recrystallized with 15% ethanol.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 3
Specification
3-(4-Methylbenzoyl)propionic acid (CAS NO.4619-20-9) is also called 3-(p-Toluoyl)propionic acid ; 4-(4-Methylphenyl)-4-oxobutyric acid ; 4-(4-Methylphenyl)-4-oxobutanoic acid. 3-(4-Methylbenzoyl)propionic acid (CAS NO.4619-20-9) is an organic carboxylic acid. It is white to light beige crystalline powder.