CAS No.109-49-9,Allylacetone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	109-49-9
Name:	Allylacetone
Article Data:	110

Formula:	C₆H₁₀O
Molecular Weight:	98.1448
Synonyms:	1-Hexen-5-one;3-Butenyl methyl ketone;5-Hexen-1-one;5-Oxo-1-hexene;Allylacetone;NSC 6973;
EINECS:	203-675-1
Density:	0.819 g/cm³
Melting Point:	-71.05°C (estimate)
Boiling Point:	129.5 °C at 760 mmHg
Flash Point:	23.9 °C
Solubility:	soluble in water
Appearance:	Clear colorless liquid, typical ketone odor
Hazard Symbols:	R10:Flammable.;
Risk Codes:	10
Safety:	23-24/25
Transport Information:	UN 1224
PSA:	17.07000
LogP:	1.54160

Synthetic route

: 59239-06-4
hex-5-en-2-one oxime

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
Stage #1: hex-5-en-2-one oxime With 2,2'-dipyridyldiselenide; trimethylphosphane In tetrahydrofuran; toluene at 20℃; for 0.0333333h; Stage #2: With water In tetrahydrofuran at 20℃; for 0.5h; Further stages.;	97%
With tert.-butylhydroperoxide; dipyridinium dichromate In dichloromethane at 0℃; for 4h;	95%

: 610-89-9
2-acetyl-pent-4-enoic acid ethyl ester

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
With sodium hydroxide In water for 2h; Reflux;	80%

: 75-09-2
dichloromethane

: 58170-51-7
1-(4-morpholinyl)-4-penten-1-one

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
Stage #1: dichloromethane; 1-(4-morpholinyl)-4-penten-1-one With titanium tetrachloride; magnesium In tetrahydrofuran at 0℃; for 1.05h; Inert atmosphere; Stage #2: With water; potassium carbonate Inert atmosphere; chemoselective reaction;	80%

: 20449-21-2
2-(but-3-en-1-yl)-2-methyl-1,3-dioxolane

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
With CuCl2*2H2O In acetonitrile for 0.5h; Ambient temperature;	74%

: 57711-32-7
2-<(trimethylsilyl)oxy>-1,5-hexadiene

A: 109-49-9
1-hexen-5-one

B: 73193-08-5
1-chloro-5-hexen-2-one

Conditions

Conditions	Yield
With copper dichloride In N,N-dimethyl-formamide 1) r.t., 3 h, 2) 50 deg C, 30 min;	A 20% B 68%
With copper dichloride In N,N-dimethyl-formamide 1) r.t., 3 h, 2) 50 deg C, 30 min; further reagent: FeCl3 in MeCN;	A 20% B 68%

: 133367-87-0
2-bromo-2-nitrohex-5-ene

A: 109-49-9
1-hexen-5-one

B: 17397-24-9, 17397-29-4, 54774-27-5, 626-94-8
hex-5-en-2-ol

C: 30168-50-4
1-methyl-1-nitrocyclopentane

D: 64999-95-7
2-nitrohex-5-ene

Conditions

Conditions	Yield
2,2'-azobis(isobutyronitrile) In benzene at 40℃; Product distribution; Mechanism; Irradiation; different concentrations of Bu3SnH, without irradiation, absence of azobis(isobutyronitrile), presence of p-dinitrobenzene, presence of oxygen;	A n/a B n/a C n/a D 64%

...Expand

: 87109-17-9
1-diphenylphosphinoyl-4-(2-methyl-[1,3]dioxolan-2-yl)-propane

A: 20449-21-2
2-(but-3-en-1-yl)-2-methyl-1,3-dioxolane

B: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide at 50℃; for 1h;	A 63% B 18%

: 107-05-1
3-chloroprop-1-ene

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
	63%

: 17397-24-9, 17397-29-4, 54774-27-5, 626-94-8
hex-5-en-2-ol

: 109-49-9
1-hexen-5-one

Conditions

Conditions	Yield
With [RuCl2(PPh3)2(2-PyCH21,3,5-triaza-7-phosphadamantane)].Br; potassium hydroxide In water for 48h; Schlenk technique; Reflux; Inert atmosphere;	56%
With chromic acid
With aluminum oxide; barium manganate; copper(II) sulfate In benzene for 10h; Ambient temperature;	78 % Chromat.
Multi-step reaction with 4 steps 1: 87 percent / pyridine / 1 h / Ambient temperature 2: 55 percent / lithium bromide / tetrahydrofuran / 6 h / Heating 3: 25 percent / sodium nitrite, urea / dimethylformamide / 48 h / Ambient temperature 4: 1.) NaOMe, 2.) potassium hexacyanoferrate(III) / 1.) methanol, 30 min, 2.) CH2Cl2, water, 10 min View Scheme

: 10353-53-4
1,2-epoxy-5-hexene

A: 109-49-9
1-hexen-5-one

B: 21816-24-0
3-methylenecyclopentan-1-ol

Conditions

Conditions	Yield
With Co(dimethylglyoximate)2(py)iPr; potassium tert-butylate In methanol at 34℃; for 24h; Inert atmosphere; Irradiation; regioselective reaction;	A 8 %Spectr. B 53%

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Specification

The 5-Hexen-2-one, with the CAS registry number 109-49-9, is also known as 5-Oxo-1-hexene. Its EINECS number is 203-675-1. This chemical's molecular formula is C₆H₁₀O and molecular weight is 98.14. What's more, its IUPAC name is hex-5-en-2-one. It should be sealed and stored in dark, ventilated, cool and dry places. What's more, it should be protected from strong oxidizers, strong reductant, acids, heat and fire. It is used to synthetize spices, pesticides and medicines.

Physical properties of 5-Hexen-2-one are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/BCF (pH 5.5): 3.5; (5)ACD/KOC (pH 5.5): 85.38; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 17.07 Å²; (10)Index of Refraction: 1.408; (11)Molar Refractivity: 29.6 cm³; (12)Molar Volume: 119.7 cm³; (13)Surface Tension: 23.9 dyne/cm; (14)Density: 0.819 g/cm³; (15)Flash Point: 23.9 °C; (16)Enthalpy of Vaporization: 36.72 kJ/mol; (17)Boiling Point: 129.5 °C at 760 mmHg; (18)Vapour Pressure: 10.1 mmHg at 25°C.

Preparation: this chemical can be prepared by hex-5-en-2-one oxime at the temperature of 0°C. This reaction will need reagent pyridinium dichromate, t-butyl hydroperoxide and solvent CH₂Cl₂ with the reaction time of 4 hours. The yield is about 95%.

Uses of Sparfloxacin: it can be used to produce 2-methyl-hex-5-en-2-ol. It will need solvent diethyl ether with the reaction time of 1 hour. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. You should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). When using it, you should avoid contacting with skin and eyes .

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)CCC=C
(2)InChI: InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
(3)InChIKey: RNDVGJZUHCKENF-UHFFFAOYSA-N