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107-18-6

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Basic Information
CAS No.: 107-18-6
Name: 2-Propen-1-ol
Molecular Structure:
Molecular Structure of 107-18-6 (2-Propen-1-ol)
Formula: C3H6O
Molecular Weight: 58.09
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: ToxicT,DangerousN
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
Synthetic route
56-81-5

glycerol

A

107-18-6

allyl alcohol

B

116-09-6

hydroxy-2-propanone

C

107-02-8

acrolein

Conditions
ConditionsYield
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.
107-19-7

propargyl alcohol

107-18-6

allyl alcohol

Conditions
ConditionsYield
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%
107-02-8

acrolein

107-18-6

allyl alcohol

Conditions
ConditionsYield
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
383-67-5

allyl trifluoroacetate

A

75-89-8

2,2,2-trifluoroethanol

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
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.
72824-04-5

2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

107-18-6

allyl alcohol

Conditions
ConditionsYield
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%
56-81-5

glycerol

107-18-6

allyl alcohol

Conditions
ConditionsYield
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%
69161-61-1, 4203-49-0

2-(prop-2-en-1-yloxy)oxane

107-18-6

allyl alcohol

Conditions
ConditionsYield
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%
107-05-1

3-chloroprop-1-ene

107-18-6

allyl alcohol

Conditions
ConditionsYield
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;
107-19-7

propargyl alcohol

A

71-23-8

propan-1-ol

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
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%
57-55-6

propylene glycol

107-18-6

allyl alcohol

Conditions
ConditionsYield
With KOH/ZrO2 In water at 225℃; Reagent/catalyst; Temperature; Solvent;47%
127391-77-9

(E)-4-(acetoxy)-1-phenyl-2-buten-1-one

A

33951-43-8

3-hydroxy-1-phenyl-but-2-en-1-one

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
Stage #1: (E)-4-(acetoxy)-1-phenyl-2-buten-1-one With bis(iodozinc)methane In tetrahydrofuran at 25℃; Inert atmosphere;
Stage #2: With ammonium chloride In tetrahydrofuran; water Inert atmosphere;
A 91%
B n/a
56-81-5

glycerol

A

75-07-0

acetaldehyde

B

107-18-6

allyl alcohol

C

107-02-8

acrolein

Conditions
ConditionsYield
With H3PO4-activated and WOx-loaded montmorillonite nanocatalyst In water at 320℃; for 3h; Flow reactor;A n/a
B n/a
C 50.7%
504-63-2

trimethyleneglycol

107-18-6

allyl alcohol

1693-71-6

tris(allyl)borate

355-43-1

n-perfluorohexyl iodide

A

38550-44-6

2-iodo-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-ol

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
Stage #1: tris(allyl)borate; n-perfluorohexyl iodide With 2,2'-azobis(isobutyronitrile) at 60 - 70℃; for 3h;
Stage #2: With water at 60℃;
A 99%
B n/a
56-81-5

glycerol

A

75-07-0

acetaldehyde

B

107-18-6

allyl alcohol

C

116-09-6

hydroxy-2-propanone

D

107-02-8

acrolein

Conditions
ConditionsYield
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 n/a
D 46.7%
56-81-5

glycerol

A

71-23-8

propan-1-ol

B

57-55-6

propylene glycol

C

107-18-6

allyl alcohol

D

67-63-0

isopropyl alcohol

Conditions
ConditionsYield
With hydrogen In 1,4-dioxane at 20 - 140℃; under 7500.75 - 60006 Torr; for 32h; Autoclave;
56-81-5

glycerol

A

71-23-8

propan-1-ol

B

57-55-6

propylene glycol

C

187737-37-7

propene

D

107-18-6

allyl alcohol

Conditions
ConditionsYield
With hydrogen In 1,4-dioxane at 20 - 140℃; under 7500.75 - 60006 Torr; for 4h; Time; Autoclave;
75-56-9, 16033-71-9

methyloxirane

A

123-38-6

propionaldehyde

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With lithium phosphate at 245 - 250℃;
With aluminum oxide at 275℃;
With chromium(III) oxide at 350℃;
With gold nanoparticles supported on hollow mesoporous silica (Au/SiO2) at 370℃;
144-62-7

oxalic acid

56-81-5

glycerol

107-18-6

allyl alcohol

Conditions
ConditionsYield
With alumina-supported iron In water at 340℃; Inert atmosphere;17.5%
591-87-7

Allyl acetate

107-18-6

allyl alcohol

Conditions
ConditionsYield
With water; ion exchange resin Diaion SK104H at 80℃; under 3750.38 Torr;
With water; ion exchange resin Diaion SK104H at 80℃; under 3750.38 Torr;
With water Product distribution / selectivity;
57-55-6

propylene glycol

1087-21-4

diallyl isophthalate

A

Reaxys ID: 11381386

Reaxys ID: 11381386

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With di(n-butyl)tin oxide at 180℃; under 0.975098 - 9.976 Torr; for 2h;
57-55-6

propylene glycol

1087-21-4

diallyl isophthalate

A

poly(diallyl isophthalate-co-propylene glycol)

poly(diallyl isophthalate-co-propylene glycol)

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With dibutyltin oxide at 180℃; under 0.975098 - 9.976 Torr; for 1h;

1,4-cyclohexanedicarboxylic acid, diallyl ester

77-99-6

1,1,1-tri(hydroxymethyl)propane

A

poly(diallyl 1,4-cyclohexane dicarboxylate-co-trimethylolpropane)

poly(diallyl 1,4-cyclohexane dicarboxylate-co-trimethylolpropane)

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With dibutyltin oxide at 180℃; under 0.975098 - 9.976 Torr; for 1h;
4162-45-2

4,4'-isopropylidenebis[2-(2,6-dibromophenoxy)ethanol]

1087-21-4

diallyl isophthalate

A

poly(2,2-bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane-co-diallyl isophthalate)

poly(2,2-bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane-co-diallyl isophthalate)

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With dibutyltin oxide at 180℃; under 0.975098 - 9.976 Torr; for 1h;
4162-45-2

4,4'-isopropylidenebis[2-(2,6-dibromophenoxy)ethanol]

1026-92-2

diallyl terephthalate

A

poly(2,2-bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane-co-diallyl terephthalate)

poly(2,2-bis[4-(2-hydroxyethoxy)-3,5-dibromophenyl]propane-co-diallyl terephthalate)

B

107-18-6

allyl alcohol

Conditions
ConditionsYield
With dibutyltin oxide at 180℃; under 0.975098 - 9.976 Torr; for 1h;
75-56-9, 16033-71-9

methyloxirane

107-18-6

allyl alcohol

Conditions
ConditionsYield
With lithium phosphate at 280℃;
lithium phosphate containing about 0.1-0.3 wt percent of sodium and 0.3-0.5 wt percent of boron at 253 - 273℃; Conversion of starting material;
lithium phosphate containing 0.3 wt percent of boron at 273℃; Conversion of starting material;
18146-00-4

allyloxytrimethylsilane

107-18-6

allyl alcohol

Conditions
ConditionsYield
With oxygen; manganese(II) p-aminobenzoate; cobalt(II) p-aminobenzoate; silica gel In hexane for 10.5h; Heating;88%
With oxygen; silica gel-supported Co/Mn p-aminobenzoate (1:1 mixture) In hexane for 12h; Heating;88%
504-63-2

trimethyleneglycol

A

107-18-6

allyl alcohol

B

107-02-8

acrolein

Conditions
ConditionsYield
at 315℃; Gas phase;

A

107-18-6

allyl alcohol

B

107-02-8

acrolein

C

75-56-9, 16033-71-9

methyloxirane

Conditions
ConditionsYield
With oxygen at 349.84℃; under 1125.11 Torr; Reagent/catalyst; Temperature;
57-55-6

propylene glycol

A

4359-46-0

2-ethyl-4-methyl-1,3-dioxolane

B

123-38-6

propionaldehyde

C

107-18-6

allyl alcohol

Conditions
ConditionsYield
With hydrogen In water at 320℃; for 5h; Temperature;
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Consensus Reports

EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 2 ppm; STEL 4 ppm (skin)
ACGIH TLV: 0.5 ppm (skin); Not Classifiable as a Human Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
DOT Classification:  6.1; Label: Poison, Flammable Liquid

Analytical Methods

For occupational chemical analysis use NIOSH: Alcohols III, 1402.

Specification

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.