Allyl acetate

Basic Information

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CAS Number

591-87-7

Molecular Formula

C5H8O2

Molecular Weight

100.12 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Water Treatment Chemicals Coagulants and Flocculants Inorganic Coagulants

Basic Physical Properties

Melting Point

6°C

Boiling Point

104°C

Water Solubility

slightly

Flash Point

6 ºC

Solubility

28g/l

Refractive Index

1.403-1.405

SMILES

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CC(=O)OCC=C

InChI

InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

InChIKey

FWZUNOYOVVKUNF-UHFFFAOYSA-N

LogP

0.7355

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

76.1

Safety Information

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GHS Hazard Pictograms

H225

H301

H312

H319

H330

Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H301 Toxic if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H330 Fatal if inhaled
Acute toxicity, inhalation

Hazard Class

Class 3 Class 3

Explosive Limit

2.1-13.0%(V)

Toxicity

LD50: 0.13 g/kg orally in rats; 1.1 ml/kg dermally in rabbits (Smyth); LD50 in rats, mice (mg/kg): 142, 170 orally (Jenner)

Synonyms & References

English

Allyl acetate
2-Propenyl acetate
2-Propenyl ester of acetic acid
3-acetoxy-1-propene
4-Methyl-benzoesaeure-allylester
4-methyl-benzoic acid allyl ester
allyl 4-methyl benzoate
allyl p-methylbenzoate
allyl toluate
ethylene,methyl acetate
prop-2-en-1-yl 4-methylbenzoate
prop-2-enyl acetate
p-Toluic acid,allyl ester
Acetic Acid Allyl Ester
3-Acetoxypropene
2-Propenyl ethanoate

MDL Number

MFCD00008721

Customs Code

29153990

FAQ

What are the physical and chemical properties of Allyl acetate (CAS: 591-87-7)?

Allyl acetate (CAS: 591-87-7) is a colorless liquid with a fruity odor. It has a molecular weight of approximately 120.17 g/mol. Allyl acetate is poorly soluble in water but miscible with most organic solvents. It is moderately reactive with bases and acidic substances. The compound is flammable and has a boiling point of 118°C and a melting point of -11°C.

How is Allyl acetate (CAS: 591-87-7) typically synthesized?

Allyl acetate (CAS: 591-87-7) is commonly synthesized through the esterification of acetic acid with allyl alcohol. This process is typically catalyzed by an acid catalyst such as sulfuric acid. The reaction is known for its high yield and good selectivity, producing a pure product with a high concentration of allyl acetate.

What industries use Allyl acetate (CAS: 591-87-7)?

Allyl acetate (CAS: 591-87-7) is widely used in the fragrance and flavor industry due to its fruity aroma. It is also utilized in the food industry as a flavoring agent. Additionally, it has applications in the textile industry for perfumes and in the pharmaceutical industry for certain fragrances and solvents.

What precautions should be taken when handling Allyl acetate (CAS: 591-87-7)?

When handling Allyl acetate (CAS: 591-87-7), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be done in a well-ventilated area or fume hood to avoid inhalation of the vapors. Spills should be cleaned up immediately using an appropriate absorbent material. Always refer to the Safety Data Sheet (SDS) for detailed handling and storage instructions and follow local safety regulations.