CAS No.141-79-7,2-Methyl-2-penten-4-one Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	141-79-7
Name:	2-Methyl-2-penten-4-one
Article Data:	383

Formula:	C₆H₁₀O
Molecular Weight:	98.1448
Synonyms:	2,2-Dimethylvinylmethyl ketone;2-Methyl-2-penten-4-one;2-Methyl-4-oxo-2-pentene;4-Methyl-3-pentene-2-one;Isobutenyl methyl ketone;Isopropylideneacetone;Methyl 2,2-dimethylvinyl ketone;Methyl2-methyl-1-propenyl ketone;Methyl isobutenyl ketone;NSC 38717;
EINECS:	205-502-5
Density:	0.83 g/cm³
Melting Point:	-53 °C(lit.)
Boiling Point:	132.7 °C at 760 mmHg
Flash Point:	30.6 °C
Solubility:	28 G/L (20 ºC)
Appearance:	clear light yellow liquid
Hazard Symbols:	Xn
Risk Codes:	10-20/21/22
Safety:	25
Transport Information:	UN 1229 3/PG 3
PSA:	17.07000
LogP:	1.54160

Synthetic route

: 2158-24-9
4-methyl-pent-3-en-2-one oxime

: 141-79-7
4-methyl-pent-3-en-2-one

Conditions

Conditions	Yield
With (Bu4N)2S2O8 In 1,2-dichloro-ethane for 1.5h; Heating;	94.8%
With dihydrogen peroxide; tripropylammonium fluorochromate (VI) In acetone at 0 - 10℃; for 4h;	92%
With perchloric acid; dihydrogen peroxide; potassium bromide; ammonium molybdate tetrahydrate In water at 20℃; for 1h;	90%
With hexaammonium heptamolybdate tetrahydrate; dihydrogen peroxide In water; acetic acid at 20℃; for 12h;	70%

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

: 25290-14-6
4-Hydroxy-heptan-2-on

A: 141-79-7
4-methyl-pent-3-en-2-one

B: 5609-09-6, 69668-88-8, 1119-44-4
3-hepten-2-one

Conditions

Conditions	Yield
With sulfuric acid In water at 100 - 120℃; for 8h;	A 92.56% B 94.48%

...Expand

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

A: 141-79-7
4-methyl-pent-3-en-2-one

B: 109-89-7
diethylamine

Conditions

Conditions	Yield
With hexaethylphosphoric triamide at 190℃; further reagent;	A 26.8% B 91.3%

: 2283-11-6
hexaethylphosphoric triamide

A: 141-79-7
4-methyl-pent-3-en-2-one

B: 109-89-7
diethylamine

Conditions

Conditions	Yield
With 4-Hydroxy-4-methyl-2-pentanone at 190℃;	A 26.8% B 91.3%

: 66647-68-5
4-bromo-4-methylpentan-2-one

: 141-79-7
4-methyl-pent-3-en-2-one

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water for 18h; Heating;	88%
With triethylamine In water for 0.166667h;	84%

: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

: 141-79-7
4-methyl-pent-3-en-2-one

Conditions

Conditions	Yield
With tetrachlorosilane In chloroform for 5h; Heating;	87%
With acid
With SULFAMIDE at 170 - 175℃;

: 65447-92-9
methyl-2 (methyl-2 propene-1 yl)-2 dithiolanne-1,3

: 141-79-7
4-methyl-pent-3-en-2-one

Conditions

Conditions	Yield
With hydrogen bromide; dihydrogen peroxide In acetonitrile at 25℃; for 0.166667h;	87%

: 4325-82-0
4-methyl pent-3-en-2-ol

: 141-79-7
4-methyl-pent-3-en-2-one

Conditions

Conditions	Yield
With (π-C5H5)2Zr{OC(CH3)2H}2; benzaldehyde In toluene for 8h; Heating;	86%
With pyridiniumchlorochromate on aluminumoxide at 20℃; for 14h;	78%
With tert.-butylhydroperoxide; cobalt(II) ethyl phosphonate In decane; acetonitrile at 80℃; for 10h;	76%

: 50461-99-9
4-methyl-4-phenylsulfanyl-pentan-2-one

A: 141-79-7
4-methyl-pent-3-en-2-one

B: 1212-08-4
S-Phenyl benzenethiosulfonate

C: 1208-20-4, 6930-77-4, 133670-27-6
S-phenyl benzenethiosulfinate

D: 882-33-7
diphenyldisulfane

Conditions

Conditions	Yield
With sodium periodate; phosphate buffer In tetrahydrofuran for 5h; Product distribution;	A 85% B 44% C n/a D 43%

...Expand

: 67-64-1
acetone

A: 141-79-7
4-methyl-pent-3-en-2-one

B: 504-20-1
phorone

C: 123-42-2
4-Hydroxy-4-methyl-2-pentanone

Conditions

Conditions	Yield
With titanium tetrachloride; NCNMe2 In benzene at 25℃;	A 82% B 2% C 8%
With sodium hydroxide In benzene at 40℃; Mechanism; Kinetics; benzyltriethylammonium chloride presence;
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; reaction order, effect of concentration on the initial rate;
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In benzene at 40℃; Mechanism; effect concentrations, initial rate;
With MgO/ZrO2 mixed oxides at 249.84℃;

...Expand

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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 15 ppm; STEL 25 ppm
ACGIH TLV: TWA 15 ppm; STEL 25 ppm
DFG MAK: 25 ppm (100 mg/m³)
NIOSH REL: (Ketones) TWA 40 mg/m³
DOT Classification: 3; Label: Flammable Liquid

Analytical Methods

For occupational chemical analysis use NIOSH: Ketones II (Desorption in 99:1 CS₂:methanol), 1301.

Specification

The Mesityl oxide, with the CAS registry number 141-79-7 and EINECS registry number 205-502-5, has the systhematic name of 4-methylpent-3-en-2-one. It is a is a α,β-Unsaturated ketone with the molecular formula of C₆H₁₀O. It is a kind of clear light yellow liquid, and belongs to the product category of Acetone series. What's more, it is usually used as mid-boiling point strong solvent.

The physical properties of Mesityl oxide are as followings: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.14; (6)ACD/BCF (pH 7.4): 4.14; (7)ACD/KOC (pH 5.5): 96.26; (8)ACD/KOC (pH 7.4): 96.26; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 29.77 cm³; (15)Molar Volume: 118.1 cm³; (16)Polarizability: 11.8×10^-24cm³; (17)Surface Tension: 23.2 dyne/cm; (18)Density: 0.83 g/cm³; (19)Flash Point: 30.6 °C; (20)Enthalpy of Vaporization: 37.02 kJ/mol; (21)Boiling Point: 132.7 °C at 760 mmHg; (22)Vapour Pressure: 8.76 mmHg at 25°C.

Synthesis: It can be prepared by the aldol condensation of acetone to give diacetone alcohol, which readily dehydrates to give this compound.

Mesityl oxide can be prepared by the aldol condensation of acetone to give diacetone alcohol

Uses of Mesityl oxide: It can be used as a solvent and in the production of methyl isobutyl ketone by hydrogenation:

Mesityl oxide can be used as a solvent and in the production of methyl isobutyl ketone by hydrogenation

You should be cautious while dealing with this chemical. It is a kind of flammble chemical which is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better avoid contact with eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(\C=C(/C)C)C
(2)InChI: InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
(3)InChIKey: SHOJXDKTYKFBRD-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
frog	LDLo	subcutaneous	1400mg/kg (1400mg/kg)		Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906.
guinea pig	LCLo	inhalation	500ppm/8H (500ppm)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Industrial Hygiene and Toxicology. Vol. 24, Pg. 46, 1942.
human	TCLo	inhalation	25ppm (25ppm)	SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE	Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.
mammal (species unspecified)	LD50	oral	710mg/kg (710mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
mouse	LC50	inhalation	10gm/m³/2H (10000mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.
mouse	LD50	intraperitoneal	354mg/kg (354mg/kg)		Shell Chemical Company. Unpublished Report. Vol. -, Pg. 6, 1961.
mouse	LD50	oral	710mg/kg (710mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.
rabbit	LD50	oral	1gm/kg (1000mg/kg)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991.
rabbit	LD50	skin	5150mg/kg (5150mg/kg)		Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 71, 1974.
rabbit	LDLo	subcutaneous	840mg/kg (840mg/kg)		Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 56, Pg. 346, 1906.
rat	LC50	inhalation	9gm/m³/4H (9000mg/m³)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 80, 1982.
rat	LD50	oral	1120mg/kg (1120mg/kg)		"Documentation of the Threshold Limit Values and Biological Exposure Indices," 5th ed., Cincinnati, OH, American Conference of Governmental Industrial Hygienists, Inc., 1986Vol. 6, Pg. 896, 1991.