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5337-93-9

Basic Information
CAS No.: 5337-93-9
Name: 1-Propanone,1-(4-methylphenyl)-
Article Data: 133
Cas Database
Molecular Structure:
Molecular Structure of 5337-93-9 (1-Propanone,1-(4-methylphenyl)-)
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
Synthetic route
25574-04-3

1-p-tolyl-1-propanol

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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%
58824-48-9

1-(4-methylphenyl)-2-propen-1-ol

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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%

C11H16O

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
With dihydrogen peroxide; bromine In dichloromethane; water at 20℃; for 24h;98%
54582-25-1, 54582-32-0, 59507-21-0

1-(p-tolyl)propan-1-one oxime

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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;
92821-88-0, 1451-82-7

2-bromo-4'-methylpropiophenone

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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
3333-13-9

p-allyltoluene

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
With tert.-butylhydroperoxide; palladium diacetate; toluene-4-sulfonic acid In water; acetonitrile at 20℃; for 6h; Wacker Oxidation; chemoselective reaction;93%
824-79-3

sodium 4-methylbenzenesulfinate

107-12-0

propiononitrile

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
With palladium(II) trifluoroacetate; trifluoroacetic acid; 6-methyl-2,2'-bipyridine In tetrahydrofuran; water at 100℃; for 1h; Microwave irradiation;91%
123-62-6

propionic acid anhydride

108-88-3

toluene

A

2040-14-4

2-methylpropiophenone

B

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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;
204908-05-4

2-phenoxy-1-(p-tolyl)propan-1-one

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
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%
54264-50-5

1-(1H-benzo[d][1,2,3]triazol-1-yl)propan-1-one

4294-57-9

para-methylphenylmagnesium bromide

5337-93-9

4'-methylpropiophenone

Conditions
ConditionsYield
In tetrahydrofuran at 0℃; for 1.5h;89%
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Specification

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%.

1-Propanone,1-(4-methylphenyl)- can be prepared by 1-p-tolyl-propan-1-ol.

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%.

1-Propanone,1-(4-methylphenyl)- can be used to get 2-bromo-1-p-tolyl-propan-1-one

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