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Name	Allyl cyclohexylpropionate	EINECS	220-292-5
CAS No.	2705-87-5	Density	0.94 g/cm³
PSA	26.30000	LogP	3.07610
Solubility	16.5mg/L at 20℃	Melting Point	N/A
Formula	C₁₂H₂₀O₂	Boiling Point	265.3 °C at 760 mmHg
Molecular Weight	196.29	Flash Point	108.7 °C
Transport Information	UN 2810	Appearance	N/A
Safety	36/37/39-45	Risk Codes	20/21/22
Molecular Structure		Hazard Symbols	Xn
Synonyms	Cyclohexanepropanoicacid, 2-propenyl ester (9CI);Cyclohexanepropionic acid, allyl ester (8CI);2-Propenyl 3-cyclohexylpropanoate;Ananolide;

Allyl cyclohexylpropionate Synthetic route

: 2705-87-5
allyl 3-cyclohexylpropionate

: 1124-63-6
3-cyclohexylpropan-1-ol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 18h; Inert atmosphere;	99%
With sodium In ethanol Heating;

: 2705-87-5
allyl 3-cyclohexylpropionate

: 701-97-3
cyclohexanepropionic acid

Conditions

Conditions	Yield
With [2-(dicyclohexylphosphino)ethyl]trimethylammonium chloride; phenylsilane In tetrahydrofuran; water at 20℃; for 2h; Inert atmosphere;	94%

: 2705-87-5
allyl 3-cyclohexylpropionate

: 694-53-1
phenylsilane

: phenylsilanetriyl tris(3-cyclohexylpropanoate)

Conditions

Conditions	Yield
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%

: 2705-87-5
allyl 3-cyclohexylpropionate

: oxiran-2-ylmethyl 3-cyclohexylpropanoate

Conditions

Conditions	Yield
With fluorosulfonyl fluoride; dihydrogen peroxide; potassium carbonate In 1,4-dioxane; water at 20℃; for 1h;	85%

: 67-56-1
methanol

: 2705-87-5
allyl 3-cyclohexylpropionate

: methyl 1-cyclohexylpent-4-enyl-2-carboxylate

Conditions

Conditions	Yield
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;

: 2705-87-5
allyl 3-cyclohexylpropionate

: 1129-67-5
cyclohexylpropyl formate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Na / ethanol / Heating 2: TsOH / benzene / 18 h / Heating View Scheme

: 2705-87-5
allyl 3-cyclohexylpropionate

: 1168-85-0
Di-(3-cyclohexylpropyl)-malonat

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Na / ethanol / Heating 2: TsOH / benzene / 16 h View Scheme

: 2705-87-5
allyl 3-cyclohexylpropionate

: naphthalen-1-ylmethyl 2-((1-(3-hydroxypropyl)cyclohexyl)methyl)acrylate

Conditions

Conditions	Yield
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

Yield

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

: 2705-87-5
allyl 3-cyclohexylpropionate

: 2-(3-cyclohexylpropoxy)isoindoline-1,3-dione

Conditions

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

Allyl cyclohexylpropionate Consensus Reports

Reported in EPA TSCA Inventory.

Allyl cyclohexylpropionate Specification

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

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