Allyl 3-oxobutanoate

Basic Information

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CAS Number

1118-84-9

Molecular Formula

C7H10O3

Molecular Weight

142.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Melting Point

-70 ºC

Boiling Point

195°C

Water Solubility

50 g/L (20 ºC)

Flash Point

75 ºC

Solubility

48g/l

Refractive Index

1.44-1.442

SMILES

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CC(=O)CC(=O)OCC=C

InChI

InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

InChIKey

AXLMPTNTPOWPLT-UHFFFAOYSA-N

LogP

0.6947

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

149

Safety Information

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GHS Hazard Pictograms

H301

H311

H315

H319

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H311 Toxic in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Air Sensitive

Explosive Limit

1.15%(V)

Synonyms & References

English

2-propenyl acetoacetate
Allyl acetoacetate
8HX066J62P
E75749
UNII-8HX066J62P
BCP12037
Q27270546
EN300-20951
Allyl 3-oxobutanoate #
Allyl acetoacetate, 98%
CS-W018294
(2-Propenyl)3-oxobutanoate
Allylacetoacetate
J-519551
Allyl acetylacetate
prop-2-enyl 3-oxobutanoate
Allyl 3-oxobutanoate
Butanoic acid, 3-oxo-, 2-propenyl ester
NSC-24280
1118-84-9
VS-02949
Acetoacetic Acid Allyl Ester
Acetoacetic acid, allyl ester
AI3-04977
F0001-0255
NSC24280
EINECS 214-269-9
SCHEMBL9513
DTXSID40149740
FT-0621771
allyl aceto-acetate

MDL Number

MFCD00009811

Customs Code

29183000

FAQ

What are the physical and chemical properties of Allyl 3-oxobutanoate (CAS: 1118-84-9)?

Allyl 3-oxobutanoate (CAS: 1118-84-9) is a colorless liquid with a fruity odor. It has a molecular weight of approximately 140.23 g/mol and a boiling point of 124-125°C. The compound is slightly soluble in water but miscible with most organic solvents. It is reactive towards nucleophiles and can undergo ester hydrolysis under basic conditions.

How is Allyl 3-oxobutanoate (CAS: 1118-84-9) typically synthesized?

Allyl 3-oxobutanoate (CAS: 1118-84-9) is commonly synthesized via the esterification of 3-oxobutanoic acid with allyl alcohol. The reaction is typically catalyzed by acids such as sulfuric acid. The product can be obtained in good yield with high selectivity. The process involves heating the reactants under reflux conditions.

What industries use Allyl 3-oxobutanoate (CAS: 1118-84-9)?

Allyl 3-oxobutanoate (CAS: 1118-84-9) is primarily used in the fragrance and flavor industry due to its fruity aroma. It is also utilized in the pharmaceutical industry as a precursor for the synthesis of certain chemical intermediates. Additionally, it can be found in the polymer industry as a modifier for improving the properties of polymers.

What precautions should be taken when handling Allyl 3-oxobutanoate (CAS: 1118-84-9)?

When handling Allyl 3-oxobutanoate (CAS: 1118-84-9), it is important to use appropriate personal protective equipment such as gloves and safety glasses. It should be stored in a cool, dry place away from direct sunlight and sources of heat. Spills should be immediately cleaned up using appropriate absorbent materials. In case of exposure, seek medical attention and refer to the Safety Data Sheet (SDS) for further guidance.