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CAS No.: | 107-18-6 |
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Name: | Allyl alcohol |
Article Data: | 428 |
Molecular Structure: | |
Formula: | C3H6O |
Molecular Weight: | 58.08 |
Synonyms: | Allylalcohol (8CI);1-Hydroxy-2-propene;1-Propen-3-ol;2-Propenol;2-Propenylalcohol;3-Hydroxy-1-propene;3-Hydroxypropene;NSC 6526;Shell unkrauttod A;Vinylcarbinol; |
EINECS: | 203-470-7 |
Density: | 0.822 g/cm3 |
Melting Point: | -129 °C |
Boiling Point: | 99 °C at 760 mmHg |
Flash Point: | 22.222 °C |
Solubility: | Miscible with water |
Appearance: | colourless liquid with a mustard-like odour |
Hazard Symbols: | T,N |
Risk Codes: | 10-23/24/25-36/37/38-50 |
Safety: | 36/37/39-38-45-61 |
Transport Information: | UN 1098 6.1/PG 1 |
PSA: | 20.23000 |
LogP: | 0.16470 |
Conditions | Yield |
---|---|
With H3PO4-activated and WOx-loaded montmorillonite nanocatalyst In water at 320℃; for 3h; Reagent/catalyst; Flow reactor; | A n/a B n/a C 67.3% |
With phosphorus containing Fe2O3 nanoparticles In water at 320℃; for 24h; Inert atmosphere; | |
With 10 w% WO3/ZrO2 at 250℃; Temperature; Time; Inert atmosphere; | |
With HZSM5/Fe/Rb In water at 340℃; under 760.051 Torr; Inert atmosphere; | |
With oxygen In water at 285℃; under 760.051 Torr; for 1h; Flow reactor; | A 10.65 %Chromat. B 19.63 %Chromat. C 57.96 %Chromat. |
Conditions | Yield |
---|---|
With piperazine; hydrogen In ethanol at 80℃; under 4500.45 Torr; for 24h; | 99% |
With hydrogen In methanol at 20℃; under 760.051 Torr; for 4.5h; Green chemistry; | 98% |
With hydrogen In methanol under 760.051 Torr; for 5h; | 97% |
Conditions | Yield |
---|---|
With hydrogen In water at 110℃; under 22502.3 Torr; for 2.33333h; Reagent/catalyst; Pressure; Temperature; | 96% |
With sulfuric acid; zinc diacetate; iron(II) sulfate at 25℃; bei der elektrolytischen Reduktion an einer amalgamierten Bleikathode; Reagens 4: Hydrochinon; | |
With aluminum isopropoxide; isopropyl alcohol |
Conditions | Yield |
---|---|
With trans-[(2,6-bis(di-tert-butylphosphinomethyl)pyridine)Fe(H)2(CO)]; hydrogen; sodium methylate In 1,4-dioxane at 40℃; under 18751.9 Torr; for 16h; Glovebox; Inert atmosphere; | A 95% B n/a |
With trimethylamine-N-oxide; tricarbonyl(η4-1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydro-2H-inden-2-one)iron; hydrogen; triethylamine In toluene at 90℃; under 52505.3 Torr; for 17h; Inert atmosphere; Glovebox; | |
With C21H35BrMnN2O2P; hydrogen; potassium hydride; 1,3,5-trimethyl-benzene In toluene at 100℃; under 15001.5 Torr; for 60h; Autoclave; Inert atmosphere; | A 97 %Spectr. B 96 %Spectr. |
With C21H35BrMnN2O2P; hydrogen; potassium hydride In toluene at 100℃; under 15001.5 Torr; for 60h; | A 97 %Spectr. B 96 %Spectr. |
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
allyl alcohol
Conditions | Yield |
---|---|
With [bis(acetoxy)iodo]benzene; water; triethylamine In acetonitrile at 20℃; for 1h; | 67% |
With sodium periodate; iodobenzene In water; acetonitrile at 80℃; for 8h; | 64% |
Conditions | Yield |
---|---|
With formic acid at 235℃; | 98% |
With rhenium trioxide; hydrogen at 140℃; Temperature; Reagent/catalyst; Solvent; Time; | 91% |
In water at 148℃; for 2.5h; Catalytic behavior; Reagent/catalyst; Temperature; Solvent; Sealed tube; | 91% |
2-(prop-2-en-1-yloxy)oxane
allyl alcohol
Conditions | Yield |
---|---|
With methanol at 20℃; for 0.5h; | 98% |
With methanol; zirconium(IV) chloride at 20℃; for 4h; | 96% |
ruthenium trichloride In water; acetonitrile at 20℃; for 0.333333h; | 96% |
Conditions | Yield |
---|---|
With tetrabutylammomium bromide; water; sodium hydroxide In hexane at 25℃; pH=5; | 90% |
With water; sodium hydrogencarbonate at 150℃; | |
With copper; potassium carbonate | |
With fluoride In gas Rate constant; reaction efficiency; |
Conditions | Yield |
---|---|
palladium anchored polystyrene In neat (no solvent) at 25℃; under 41371.8 Torr; for 15h; | A 5% B 90% |
With hydrogen; copper-palladium; silica gel In ethanol at 25℃; under 760 Torr; Kinetics; | A n/a B 85% |
With hydrogen; palladium dichloride In N,N-dimethyl-formamide under 18751.5 Torr; for 0.316667h; Product distribution; Ambient temperature; various time; | A 2.6% B 76.3% |
Conditions | Yield |
---|---|
With KOH/ZrO2 In water at 225℃; Reagent/catalyst; Temperature; Solvent; | 47% |
The Allyl alcohol, also known as 3-Hydroxypropene, is an organic compound with the formula C3H6O. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS registry number is 203-470-7. With the CAS registry number 107-18-6, its IUPAC name is prop-2-en-1-ol.
Physical properties of Allyl alcohol: (1)ACD/LogP: 0.13; (2)ACD/LogD (pH 5.5): 0.128; (3)ACD/LogD (pH 7.4): 0.128; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 27.958; (7)ACD/KOC (pH 7.4): 27.958; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.402; (12)Molar Refractivity: 17.208 cm3; (13)Molar Volume: 70.655 cm3; (14)Surface Tension: 24.53 dyne/cm; (15)Density: 0.822 g/cm3; (16)Flash Point: 22.222 °C; (17)Enthalpy of Vaporization: 39.45 kJ/mol; (18)Boiling Point: 99.025 °C at 760 mmHg; (19)Vapour Pressure: 22.334 mmHg at 25°C.
Preparation: Allyl alcohol can be obtained by many methods. The hydrolysis of allyl chloride is the traditional route:
CH2CHCH2Cl + NaOH → CH2CHCH2OH + NaCl
Uses: Allyl alcohol is mainly converted to glycidol, which is a chemical intermediate in the synthesis of glycerol, glycidyl ethers, esters and amines. Also, a variety of polymerizable esters are prepared from allyl alcohol, e.g. diallyl phthalate.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It may present an immediate or delayed danger to one or more components of the environment. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCO
(2)InChI: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
(3)InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | unreported | 4270ug/kg (4.27mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: NAUSEA OR VOMITING BLOOD: OTHER CHANGES | Journal of Pharmacology and Experimental Therapeutics. Vol. 25, Pg. 144, 1925. |
frog | LDLo | parenteral | 51mg/kg (51mg/kg) | BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: NAUSEA OR VOMITING | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 50, Pg. 296, 1935. |
mammal (species unspecified) | LC50 | inhalation | 1gm/m3 (1000mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
mammal (species unspecified) | LD50 | oral | 70mg/kg (70mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988. | |
mammal (species unspecified) | LD50 | unreported | 66mg/kg (66mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986. | |
monkey | LCLo | inhalation | 1000ppm/4H (1000ppm) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BLOOD: HEMORRHAGE | JAMA, Journal of the American Medical Association. Vol. 98, Pg. 2269, 1932. |
mouse | LC50 | inhalation | 500mg/m3/2H (500mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 17, 1982. | |
mouse | LD50 | intraperitoneal | 60mg/kg (60mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT BEHAVIORAL: ATAXIA | AMA Archives of Industrial Health. Vol. 18, Pg. 303, 1958. |
mouse | LD50 | intravenous | 78mg/kg (78mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
mouse | LD50 | oral | 96mg/kg (96mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA BEHAVIORAL: ATAXIA | AMA Archives of Industrial Health. Vol. 18, Pg. 303, 1958. |
rabbit | LCLo | inhalation | 1000ppm/3.5H (1000ppm) | SENSE ORGANS AND SPECIAL SENSES: IRITIS: EYE BLOOD: HEMORRHAGE LUNGS, THORAX, OR RESPIRATION: DYSPNEA | JAMA, Journal of the American Medical Association. Vol. 98, Pg. 2269, 1932. |
rabbit | LD50 | oral | 52mg/kg (52mg/kg) | National Technical Information Service. Vol. OTS0571508, | |
rabbit | LD50 | skin | 45mg/kg (45mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948. | |
rabbit | LDLo | subcutaneous | 100mg/kg (100mg/kg) | "Zur Pharmakologie Ungesattigter Alkohole, Dissertation," Bock, H., Pharmakologischen Institu der Universitat Breslau, Poland, 1930Vol. -, Pg. -, 1930. | |
rat | LC50 | inhalation | 76ppm/8H (76ppm) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | AMA Archives of Industrial Health. Vol. 18, Pg. 303, 1958. |
rat | LD50 | intraperitoneal | 37mg/kg (37mg/kg) | Toxicology and Applied Pharmacology. Vol. 83, Pg. 108, 1986. | |
rat | LD50 | oral | 64mg/kg (64mg/kg) | Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948. |