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CAS No.: | 109-49-9 |
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Name: | Allylacetone |
Article Data: | 110 |
Molecular Structure: | |
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 |
hex-5-en-2-one oxime
1-hexen-5-one
Conditions | Yield |
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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% |
Conditions | Yield |
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With sodium hydroxide In water for 2h; Reflux; | 80% |
Conditions | Yield |
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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% |
2-(but-3-en-1-yl)-2-methyl-1,3-dioxolane
1-hexen-5-one
Conditions | Yield |
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With CuCl2*2H2O In acetonitrile for 0.5h; Ambient temperature; | 74% |
2-<(trimethylsilyl)oxy>-1,5-hexadiene
A
1-hexen-5-one
B
1-chloro-5-hexen-2-one
Conditions | Yield |
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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% |
2-bromo-2-nitrohex-5-ene
A
1-hexen-5-one
B
hex-5-en-2-ol
C
1-methyl-1-nitrocyclopentane
D
2-nitrohex-5-ene
Conditions | Yield |
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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% |
1-diphenylphosphinoyl-4-(2-methyl-[1,3]dioxolan-2-yl)-propane
A
2-(but-3-en-1-yl)-2-methyl-1,3-dioxolane
B
1-hexen-5-one
Conditions | Yield |
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With sodium hydride In N,N-dimethyl-formamide at 50℃; for 1h; | A 63% B 18% |
Conditions | Yield |
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63% |
hex-5-en-2-ol
1-hexen-5-one
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 |
Conditions | Yield |
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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% |
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