Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate

Basic Information

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CAS Number

81581-27-3

Molecular Formula

C12H12O5

Molecular Weight

236.22 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 Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

SMILES

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O=C(OCC)CC(C1=CC=C(OCO2)C2=C1)=O

InChI

InChI=1S/C12H12O5/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10/h3-5H,2,6-7H2,1H3

InChIKey

UGSBCTHYWAADNY-UHFFFAOYSA-N

LogP

1.5512000000000001

Topological Polar Surface Area

61.830000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 5

Complexity

301

Synonyms & References

English

Ethyl 3-(benzo[d][1,3]dioxol-5-yl)-3-oxopropanoate
1,3-Benzodioxole-5-propanoicacid, b-oxo-, ethyl ester
3-BENZO[1,3]DIOXOL-5-YL-3-OXO-PROPIONIC ACID ETHYL ESTER
ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate
ETHYL 3-(BENZO[D][1,3]DIOXOL-6-YL)-3-OXOPROPANOATE
Ethyl 3,4-methylenedioxybenzoylacetate
ethyl 3-(2h-1,3-benzodioxol-5-yl)-3-oxopropanoate
zlchem 1018
EsterZLD0484
C4H4Br2N2O
Oprea1_485483
UGSBCTHYWAADNY-UHFFFAOYSA-N
2652AC
2651AC
S

MDL Number

MFCD01463468

Customs Code

2932999099

FAQ

What regulatory guidelines apply to Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3)?

Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3) falls under the classification of organic compounds. It is regulated under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS), which includes hazard communication, storage, and disposal guidelines. Additionally, it is subject to the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH) in the European Union. In the United States, it must comply with the regulations of the Environmental Protection Agency (EPA) and the Food and Drug Administration (FDA) if used in pharmaceuticals or cosmetics.

Are there alternatives to Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate in synthesis?

While Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3) is a versatile intermediate in organic synthesis, there are alternatives such as other esters of 1,3-benzodioxol-5-yl or related compounds like ethyl 3-(1,3-benzodioxol-5-yl)propionate. These alternatives can be used in similar reactions depending on the desired functional groups or product properties. Common substitutes include anisoles and phenols, which can serve as similar functional units in the synthesis of various organic molecules.

What is the market or research trend for Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3)?

The market and research trends for Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3) are driven by its use as an intermediate in the synthesis of pharmaceuticals and materials. Recent research trends focus on developing more efficient synthesis routes and exploring its role in drug discovery. Market trends indicate increasing demand in the pharmaceutical industry, particularly for compounds with anti-inflammatory and anti-cancer potential. Additionally, its use in the production of functional materials for electronics and coatings is also on the rise.

How should waste containing Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3) be handled?

Waste containing Ethyl 3-(1,3-benzodioxol-5-yl)-3-oxopropanoate (CAS: 81581-27-3) should be collected in appropriate containers and stored separately to prevent environmental contamination. The waste can be incinerated if it is a hazardous waste, or it can be disposed of through professional waste disposal services that specialize in organic compounds. It is important to follow local environmental regulations and ensure that all disposal methods comply with REACH and GHS guidelines. Proper handling and disposal prevent adverse environmental impacts and ensure worker safety.