Ethyl 2-benzylidene-3-oxobutanoate

Basic Information

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CAS Number

620-80-4

Molecular Formula

C13H14O3

Molecular Weight

218.25 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

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

60.5°C

Boiling Point

296°C at 760 mmHg

Density

1.1367 (rough estimate)

Flash Point

111.9°C

Refractive Index

1.5090 (estimate)

SMILES

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CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3

InChIKey

AYZGINZXVVKWKV-UHFFFAOYSA-N

LogP

2.2221

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

286

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

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

Synonyms & References

English

Ethyl 2-benzylidene-3-oxobutanoate
Ethyl2-benzylideneacetoacetate
2-Acetyl-3-phenylacrylic acid ethyl ester
3-oxo-2-(phenylmethylene)Butanoic acid ethyl ester
Ethyl (2Z)-3-oxo-2-(phenylmethylidene)butanoate
2-Acetyl-3-phenylpropenoic acid ethyl ester
2-Benzylidene-3-oxobutanoic acid ethyl ester
2-Benzylidene-3-oxobutyric acid ethyl ester
2-benzylideneacetoacetic acid ethyl ester
ethyl acetobenzylidene acetate
Ethyl .alpha.-acetylcinnamate
Ethyl 2-benzylideneacetoacetate
Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester, (E)-
Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester, (Z)-
AK100080
NCIOpen2_003339
AYZGINZXVVKWKV-UHFFFAOYSA-N
ethyl 2-benzylidene-3-oxo-butanoate
Ethyl alpha-acetylcinnamate
FEMA No. 4597, E-
(E)-ethyl alpha-acetylcinnamate
AKOS003622040
DTXSID101337851
Cinnamic acid, alpha-acetyl-, ethyl ester, (E)-
2B50D0O5PD
Butanoic acid, 3-oxo-2-(phenylmethylene)-, ethyl ester
CS-W022652
FEMA No. 4597
Ethyl (2E)-2-acetyl-3-phenyl-2-propenoate #
ethyl (E)-2-benzylidene-3-oxobutanoate
SCHEMBL12913257

MDL Number

MFCD00521137

Customs Code

2918300090

FAQ

What is Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4)?

Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) is an organic compound with the molecular formula C9H10O3. It is characterized by its aromatic and ketone functional groups. This compound is used in the pharmaceutical and fragrance industries for its specific olfactory and chemical properties.

What are the main uses of Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4)?

Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) is primarily used in the pharmaceutical industry as a precursor for the synthesis of certain drugs. It is also used in the fragrance industry as a flavor and aroma compound to enhance the sensory characteristics of products.

Is Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) safe?

Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) is considered safe when used in accordance with recommended guidelines. However, it is important to handle this compound with care, as it may cause skin irritation if not properly protected. Appropriate personal protective equipment (PPE) should be worn during handling.

How should Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) be stored?

Ethyl 2-benzylidene-3-oxobutanoate (CAS: 620-80-4) should be stored in a cool, dry place away from direct sunlight and sources of heat. It should be kept in a tightly sealed container to prevent moisture absorption. The storage temperature should be maintained below 25°C to ensure stability and prevent degradation.