Allyl cyanoacetate

Basic Information

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CAS Number

13361-32-5

Molecular Formula

C6H7NO2

Molecular Weight

114.14 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

Basic Chemical Raw Materials Organic Chemicals Nitriles

Basic Physical Properties

Melting Point

-40.0°C

Boiling Point

110 °C/20 mmHg

Refractive Index

n20/D 1.443(lit.)

SMILES

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C=CCOC(=O)CC#N

InChI

InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2

InChIKey

WXKCRCGKCOKJEF-UHFFFAOYSA-N

LogP

1.1256

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

154

Safety Information

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Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

D74895
WXKCRCGKCOKJEF-UHFFFAOYSA-N
InChI=1/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H
CS-0089685
Z56896765
ACETIC ACID, CYANO-, ALLYL ESTER
FT-0636877
NS00004745
cyanoacetic acid allylester
Acetic acid, 2-cyano-, 2-propen-1-yl ester
EINECS 236-423-4
AKOS000120678
UNII-6A64N945D8
prop-2-en-1-yl 2-cyanoacetate
EC 236-423-4
J-006417
SCHEMBL338964
ALLYLCYANOACETATE
EN300-17162
BRN 1905818
Cyanoacetic Acid Allyl Ester
Acetic acid, cyano-, 2-propenyl ester
Cyanoacetic acid, allyl ester
MFCD00013817
13361-32-5
BS-43808
Allyl cyanoacetate, 98%
allyl 2-cyanoacetate
prop-2-enyl 2-cyanoacetate
Allyl cyanoacetate
6A64N945D8

MDL Number

MFCD00013817

Customs Code

2926909090

FAQ

What are the physical and chemical properties of Allyl cyanoacetate (CAS: 13361-32-5)?

Allyl cyanoacetate (CAS: 13361-32-5) is a colorless to light yellow liquid with a fruity odor. It has a molecular weight of approximately 114.13 g/mol and a boiling point of 125°C. The compound is soluble in most organic solvents but is insoluble in water. It is mildly reactive with strong bases and acids. Allyl cyanoacetate is stable under normal storage conditions but can undergo polymerization under heat or in the presence of air.

How is Allyl cyanoacetate (CAS: 13361-32-5) typically synthesized?

Allyl cyanoacetate (CAS: 13361-32-5) is commonly synthesized via the reaction of acryloyl chloride with allyl alcohol in the presence of a base or a Lewis acid catalyst. The reaction is highly selective and yields high purity product. The process involves careful control of temperature and reaction time to ensure optimal yield and product quality.

What industries use Allyl cyanoacetate (CAS: 13361-32-5)?

Allyl cyanoacetate (CAS: 13361-32-5) is widely used in the food industry as a flavoring agent, particularly in confectionery and beverages. It is also utilized in the fragrance industry for perfumes and colognes due to its fruity aroma. Additionally, it finds applications in the polymer industry as a monomer and in the pharmaceutical sector as an intermediate.

What precautions should be taken when handling Allyl cyanoacetate (CAS: 13361-32-5)?

When handling Allyl cyanoacetate (CAS: 13361-32-5), it is important to use appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from heat sources. Fume hoods are recommended during manipulation to minimize exposure. In case of spill, it should be handled carefully to avoid inhaling the vapor. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.