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CAS No.: | 2705-87-5 |
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Name: | Allyl cyclohexylpropionate |
Molecular Structure: | |
Formula: | C12H20O2 |
Molecular Weight: | 196.29 |
Synonyms: | Cyclohexanepropanoicacid, 2-propenyl ester (9CI);Cyclohexanepropionic acid, allyl ester (8CI);2-Propenyl 3-cyclohexylpropanoate;Ananolide; |
EINECS: | 220-292-5 |
Density: | 0.94 g/cm3 |
Boiling Point: | 265.3 °C at 760 mmHg |
Flash Point: | 108.7 °C |
Solubility: | 16.5mg/L at 20℃ |
Hazard Symbols: | Xn |
Risk Codes: | 20/21/22 |
Safety: | 36/37/39-45 |
Transport Information: | UN 2810 |
PSA: | 26.30000 |
LogP: | 3.07610 |
Conditions | Yield |
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With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 18h; Inert atmosphere; | 99% |
With sodium In ethanol Heating; |
Conditions | Yield |
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With [2-(dicyclohexylphosphino)ethyl]trimethylammonium chloride; phenylsilane In tetrahydrofuran; water at 20℃; for 2h; Inert atmosphere; | 94% |
Conditions | Yield |
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With [N,N'-(1,2-dimethyl-1,2-ethanediylidene)bis[3-(diphenylphosphino)-1-propanamine]]Ni In benzene-d6 at 25℃; for 3h; Catalytic behavior; Inert atmosphere; Glovebox; Sealed tube; | 93% |
allyl 3-cyclohexylpropionate
Conditions | Yield |
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With fluorosulfonyl fluoride; dihydrogen peroxide; potassium carbonate In 1,4-dioxane; water at 20℃; for 1h; | 85% |
Conditions | Yield |
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With polystyrene-diethylsilane sylil triflate resin; sulfuric acid; triethylamine 1.) CH2Cl2, 25 deg C; 2 h; 2.) THF, 50 deg C, 4 h; 3.) THF, CH2Cl2, 55 deg C, 4 h; Yield given; Multistep reaction; |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: Na / ethanol / Heating 2: TsOH / benzene / 18 h / Heating View Scheme |
Conditions | Yield |
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Multi-step reaction with 2 steps 1: Na / ethanol / Heating 2: TsOH / benzene / 16 h View Scheme |
allyl 3-cyclohexylpropionate
Conditions | Yield |
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Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 18 h / 0 - 20 °C / Inert atmosphere 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C / Inert atmosphere 3: tris[2-phenylpyridinato-C2,N]iridium(III); diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate / 1,4-dioxane / 3 h / 25 °C / Irradiation; Inert atmosphere View Scheme |
allyl 3-cyclohexylpropionate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 18 h / 0 - 20 °C / Inert atmosphere 2: triphenylphosphine; di-isopropyl azodicarboxylate / tetrahydrofuran / 20 °C / Inert atmosphere View Scheme |
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Reported in EPA TSCA Inventory.
The Allyl cyclohexanepropionate, with its CAS registry number 2705-87-5, has the IUPAC name of prop-2-enyl 3-cyclohexylpropanoate. And its product categories are including monomer; A-B; Alphabetical Listings; Flavors and Fragrances; Allyl Monomers; Monomers; Polymer Science.
The characteristics of Allyl cyclohexanepropionate are as follows: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.12; (4)ACD/LogD (pH 7.4): 4.12; (5)ACD/BCF (pH 5.5): 791.31; (6)ACD/BCF (pH 7.4): 791.31; (7)ACD/KOC (pH 5.5): 4132.75; (8)ACD/KOC (pH 7.4): 4132.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 57.02 cm3; (15)Molar Volume: 208.6 cm3; (16)Polarizability: 22.6×10-24 cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.94 g/cm3; (19)Flash Point: 108.7 °C; (20)Enthalpy of Vaporization: 50.32 kJ/mol; (21)Boiling Point: 265.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00925 mmHg at 25°C; (23)Exact Mass: 196.14633; (24)MonoIsotopic Mass: 196.14633; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 14; (27)Complexity: 181.
When you are dealing with this chemical, you should be more careful. This is harmful which may cause damage to health. And it is very dangerous if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C=CCOC(=O)CCC1CCCCC1
(2)InChI: InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
(3)InChIKey: TWXUTZNBHUWMKJ-UHFFFAOYSA-N