CAS No.104-20-1,4-(4-Methoxyphenyl)-2-butanone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104-20-1
Name:	4-(4-Methoxyphenyl)-2-butanone
Article Data:	121
Cas Database

Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.231
Synonyms:	2-Butanone,4-(p-methoxyphenyl)- (6CI,7CI,8CI);1-(4-Methoxyphenyl)-3-butanone;1-(p-Methoxyphenyl)-3-butanone;4-(p-Methoxyphenyl)-2-butanone;4-Methoxybenzylacetone;4-[4-(Methyloxy)phenyl]-2-butanone;Anisylacetone;ENT 20279;NSC 405366;Raspberry ketone methyl ether;
EINECS:	203-184-2
Density:	1.01 g/cm³
Melting Point:	8 ºC
Boiling Point:	280.3 ºC at 760 mmHg
Flash Point:	112 ºC
Solubility:	Not miscible in water.
Appearance:	clear colourless to pale yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	23-24/25
PSA:	26.30000
LogP:	2.21680

Synthetic route

: 943-88-4
4-(p-methoxyphenyl)-3-butene-2-one

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With hydrogen; palladium supported on titanium dioxide In N,N-dimethyl-formamide at 139.84℃; under 3750.38 Torr; for 24h;	99%
With bismuth(lll) trifluoromethanesulfonate; ammonium chloride; malononitrile In dichloromethane at 20℃; for 50h; regioselective reaction;	99%
With hydrogen In water at 25℃; for 2h; chemoselective reaction;	95%

: 123-11-5
4-methoxy-benzaldehyde

: 67-64-1
acetone

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With Pd-MgO; hydrogen at 75℃; under 3750.38 Torr; for 1.25h;	99%

: 123-11-5
4-methoxy-benzaldehyde

: 1439-36-7
1-triphenylphosphoranylidene-2-propanone

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With N,N-dimethyl acetamide; palladium 10% on activated carbon; hydrogen In ethanol; water at 20℃; under 760.051 Torr; for 18h; chemoselective reaction;	99%

: 3815-30-3
4-(4-methoxyphenyl)-3-buten-2-one

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With [(COD)Ir(dimethylphenylphosphine)(1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene)](tetrakis(3,5-bis(trifluoromethyl)phenyl)borate); hydrogen In dichloromethane at -78 - 25℃; under 760.051 Torr; for 2h; chemoselective reaction;	97%
With hydrogen; palladium on activated charcoal In ethanol at 20℃; under 3102.89 Torr; Catalytic hydrogenation;	90%
With methanol; formic acid; water; silica gel; palladium dichloride for 0.75h; Irradiation; microwave;	85%

: 67-64-1
acetone

: 105-13-5
4-Methoxybenzyl alcohol

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With potassium phosphate; 5%-palladium/activated carbon In toluene at 80℃; for 44h; Inert atmosphere;	91.4%
With potassium phosphate In toluene at 60℃; for 24h; Inert atmosphere;	73%

: 1044218-00-9
C32H32O5

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
In water; acetonitrile for 0.416667h; UV-irradiation;	91%

: 4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-2-ol

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With 2,3,5-trimethyl-pyridine; [Ir(2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine)2(5,5'-bis(trifluoromethyl)-2,2'-bipyridyl)](PF6); thiophenol In dichloromethane at 20℃; Sealed tube; Inert atmosphere; Irradiation;	89%

: 55831-55-5
1-isoprenyloxymethyl-4-methoxybenzene

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With Dimethylphenylsilane; C19H8O7Ru3 In 1,4-dioxane at 50℃; for 1h; Inert atmosphere;	88%
tris(pentafluorophenyl)borate In dichloromethane at 20℃;	78%
tris(pentafluorophenyl)borate In dichloromethane at 20℃; for 0.0833333h; Product distribution; Further Variations:; Catalysts; Temperatures;	78%

: 598-32-3
2-hydroxy-3-butene

: 696-62-8
para-iodoanisole

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With tetrabutyl-ammonium chloride; sodium hydrogencarbonate In N,N-dimethyl-formamide at 100℃; for 9h; Heck Reaction; Inert atmosphere; regioselective reaction;	87%
With tetrabutyl-ammonium chloride; sodium hydrogencarbonate; palladium diacetate In water at 80℃; for 24h;	86%

: 104-92-7
1-bromo-4-methoxy-benzene

: 98837-36-6, 111002-28-9, 112572-93-7, 18020-65-0
methyl 3-hydroxy-2-methylenebutyrate

: 104-20-1
4-(4-methoxyphenyl)-2-butanone

Conditions

Conditions	Yield
With potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); (1RS,2RS,3SR,4SR)-1,2,3,4-tetrakis((diphenylphosphanyl)methyl)cyclopentane In N,N-dimethyl-formamide at 130℃; for 20h;	87%

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Standards and Recommendations

DOT Classification: 3; Label: Flammable Liquid

Specification

The 4-(p-Methoxyphenyl)-2-butanone, with the CAS registry number 104-20-1, is also known as 2-Butanone, 4-(p-methoxyphenyl)-. It belongs to the product categories of Aromatic Ketones (substituted); Ketone; Miscellaneous. Its EINECS registry number is 203-184-2. This chemical's molecular formula is C₁₁H₁₄O₂ and molecular weight is 178.23. What's more, both its IUPAC name and systematic name are the same which is called 4-(4-Methoxyphenyl)butan-2-one.

Physical properties about 4-(p-Methoxyphenyl)-2-butanone are: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.46; (6)ACD/BCF (pH 7.4): 9.46; (7)ACD/KOC (pH 5.5): 173.8; (8)ACD/KOC (pH 7.4): 173.8; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 51.77 cm³; (15)Molar Volume: 176.3 cm³; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 1.01 g/cm³; (18)Flash Point: 112 °C; (19)Enthalpy of Vaporization: 51.9 kJ/mol; (20)Boiling Point: 280.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00382 mmHg at 25 °C.

Preparation of 4-(p-Methoxyphenyl)-2-butanone: this chemical can be prepared by 4t-(4-Methoxy-phenyl)-but-3-en-2-one. This reaction needs reagent sodium-amalgam.

4-(p-Methoxyphenyl)-2-butanone can be prepared by 4t-(4-Methoxy-phenyl)-but-3-en-2-one.

Uses of 4-(p-Methoxyphenyl)-2-butanone: (1) it is used as perfume; (2) it is used to produce other chemicals. For example, it can react to get 4-(4-Methoxy-phenyl)-butan-2-ol. The reaction occurs with reagents decaborane, cerium(III) chloride heptahydrate, pyrrolidine and solvent methanol at temperature of 50 °C for 6 hours. The yield is 95 %.

4-(p-Methoxyphenyl)-2-butanone can react to get 4-(4-Methoxy-phenyl)-butan-2-ol.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should avoid contacting with skin and eyes. Additionally, you should not breathe the gas/fumes/vapour/spray.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CCc1ccc(OC)cc1
(2) InChI: InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
(3) InChIKey: PCBSXBYCASFXTM-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 12, Pg. 929, 1974.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 12, Pg. 929, 1974.