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| CAS No.: | 5337-93-9 |
|---|---|
| Name: | 1-Propanone,1-(4-methylphenyl)- |
| Article Data: | 133 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C10H12O |
| Molecular Weight: | 148.205 |
| Synonyms: | Propiophenone,4'-methyl- (6CI,7CI,8CI);1-(4-Methylphenyl)-1-propanone;1-(4-Tolyl)-1-propanone;4'-Methylpropiophenone;Ethyl 4-methylphenyl ketone;Ethyl p-tolyl ketone;NSC 852;p-Methylpropiophenone; |
| EINECS: | 226-267-5 |
| Density: | 0.963 g/cm3 |
| Melting Point: | 7.2 °C |
| Boiling Point: | 238.5 °C at 760 mmHg |
| Flash Point: | 97.9 °C |
| Solubility: | N/A |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | 24/25 |
| Transport Information: | N/A |
| PSA: | 17.07000 |
| LogP: | 2.58770 |
1-p-tolyl-1-propanol
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With potassium hexafluorophosphate; tert.-butylnitrite; 9-azabicyclo<3.3.1>nonane-N-oxyl; oxygen In water at 60℃; under 2250.23 Torr; for 4.5h; Autoclave; Green chemistry; | 99% |
| With 2,6-dimethylpyridine; 9-azabicyclo<3.3.1>nonane-N-oxyl; sodium perchlorate In acetonitrile for 8.66h; Inert atmosphere; Electrochemical reaction; | 93% |
| With Iron(III) nitrate nonahydrate; 9-azabicyclo<3.3.1>nonane-N-oxyl In acetonitrile at 20℃; for 8h; | 92% |
1-(4-methylphenyl)-2-propen-1-ol
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With [Ru(η(3):η(3)-C10H16)Cl(O2CCH3)] In aq. phosphate buffer at 50℃; for 5h; pH=7; Sealed tube; Inert atmosphere; | 99% |
| With Fe(II)(bis(2-(diisopropylphosphino)ethyl)amine)(CO)(H)(Cl); potassium tert-butylate In toluene at 80℃; for 1h; Inert atmosphere; | 97% |
| With C30H29BrMnNO2P2; potassium tert-butylate In toluene at 120℃; for 1h; | 90% |
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; bromine In dichloromethane; water at 20℃; for 24h; | 98% |
1-(p-tolyl)propan-1-one oxime
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With sodium nitrite In water; acetonitrile at 40℃; for 1h; | 97% |
| With Iron(III) nitrate nonahydrate; oxygen In toluene at 37℃; under 760.051 Torr; for 1.5h; Schlenk technique; Green chemistry; | 89% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; Trametes versicolor laccase; water In acetonitrile at 20℃; for 12h; pH=5; Enzymatic reaction; |
2-bromo-4'-methylpropiophenone
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With bismuth(III) chloride; sodium tetrahydroborate In tetrahydrofuran for 4h; Ambient temperature; | 94.6% |
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone / Reflux 2: bis(pinacol)diborane; sodium t-butanolate; 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine cobalt(II)dichloride / tetrahydrofuran; methanol / 3 h / 65 °C / Schlenk technique; Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; palladium diacetate; toluene-4-sulfonic acid In water; acetonitrile at 20℃; for 6h; Wacker Oxidation; chemoselective reaction; | 93% |
| Conditions | Yield |
|---|---|
| With palladium(II) trifluoroacetate; trifluoroacetic acid; 6-methyl-2,2'-bipyridine In tetrahydrofuran; water at 100℃; for 1h; Microwave irradiation; | 91% |
propionic acid anhydride
toluene
A
2-methylpropiophenone
B
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| HZSM-5 at 250℃; for 12h; other catalyst: HY-Zeolite; Yield given; | A n/a B 90% |
| HZSM-5 at 250℃; for 12h; other catalyst: HY-Zeolite; Yields of byproduct given; | A n/a B 90% |
| With ruthenium sulfate; zirconium(IV) oxide at 110℃; for 2h; Product distribution; Further Variations:; Reagents; |
2-phenoxy-1-(p-tolyl)propan-1-one
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| With 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine cobalt(II)dichloride; bis(pinacol)diborane; sodium t-butanolate In tetrahydrofuran; methanol at 65℃; for 3h; Schlenk technique; Inert atmosphere; | 90% |
1-(1H-benzo[d][1,2,3]triazol-1-yl)propan-1-one
para-methylphenylmagnesium bromide
4'-methylpropiophenone
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 0℃; for 1.5h; | 89% |
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The CAS registry number of 1-Propanone,1-(4-methylphenyl)- is 5337-93-9. Its EINECS registry number is 226-267-5. The IUPAC name is 1-(4-methylphenyl)propan-1-one. In addition, the molecular formula is C10H12O. What's more, it is a kind of clear light yellow liquid and used as a intermediate in preparation of Tolperisone.
Physical properties about this chemical are: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.49; (6)ACD/BCF (pH 7.4): 61.49; (7)ACD/KOC (pH 5.5): 663.84; (8)ACD/KOC (pH 7.4): 663.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 45.73 cm3; (15)Molar Volume: 153.7 cm3; (16)Polarizability: 18.13 ×10-24cm3; (17)Surface Tension: 33.5 dyne/cm; (18)Density: 0.963 g/cm3; (19)Flash Point: 97.9 °C; (20)Enthalpy of Vaporization: 47.54 kJ/mol; (21)Boiling Point: 238.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0423 mmHg at 25°C.
Preparation of 1-Propanone,1-(4-methylphenyl)-: it can be prepared by 1-p-tolyl-propan-1-ol. This reaction will need reagents tetrabutylammonium periodate and AlCl3, and solvent CHCl3. The reaction time is 2 hours by heating. The yield is about 90%.
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Uses of 1-Propanone,1-(4-methylphenyl)-: it can be used to get 2-bromo-1-p-tolyl-propan-1-one. This reaction will need reagent bromine and solvent acetic acid. The reaction time is 2 hours at reaction temperature of 30 °C. The yield is about 54%.
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When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C)CC
(2)InChI: InChI=1/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
(3)InChIKey: PATYHUUYADUHQS-UHFFFAOYAY
