Butylmalonic acid

Basic Information

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CAS Number

534-59-8

Molecular Formula

C7H12O4

Molecular Weight

160.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Melting Point

101.0 to 105.0 deg-C

Boiling Point

328.8°C (rough estimate)

Flash Point

169.4 °C

Refractive Index

1.4344 (estimate)

SMILES

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CCCCC(C(=O)O)C(=O)O

InChI

InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

InChIKey

MCRZWYDXIGCFKO-UHFFFAOYSA-N

LogP

0.962

pKa

pK (5°): 2.96

Topological Polar Surface Area

74.6 Å²

Hydrogen Bond Donor/Acceptor

2 / 4

Complexity

139

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

NSC 791
2-Butylmalonic acid
.alpha.-Carboxycaproic acid
D86332
Butylmalonate
EINECS 208-602-7
Maybridge1_006453
Butylmalonic acid, 99%
NS00042572
Butylmalonic acid
n-Butylmalonic acid
N-BUTYLMALONIC ACID [MI]
UNII-4X9O8XSJ0E
FT-0632331
534-59-8
2-butylpropanedioic acid
2-Butylmalonate
Butyl malonate
681812-90-8
2-Butylmalonicacid
Propanedioic acid, monobutyl ester
SY051521
DTXSID10870594
NSC791
5917-45-3
AKOS004908981
n-Butyl malonate
J-802169
alpha-Carboxycaproic acid
2-n-Butylmalonic acid
2-n-Butylmalonate

MDL Number

MFCD00002673

Customs Code

2917190090

FAQ

What regulatory guidelines apply to butylmalonic acid (CAS: 534-59-8)?

Butylmalonic acid (CAS: 534-59-8) falls under various regulatory guidelines. It is classified according to the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) as a skin and eye irritant. In the European Union, it is regulated under REACH, requiring manufacturers and importers to register substances above a certain tonnage. In the USA, the Environmental Protection Agency (EPA) and the Food and Drug Administration (FDA) have specific requirements for its handling and use in commercial and industrial applications.

Are there alternatives to butylmalonic acid (CAS: 534-59-8) in synthesis?

Yes, there are alternatives to butylmalonic acid (CAS: 534-59-8) in synthesis. Common substitutes include other malonic acids (such as ethylmalonic acid and propylmalonic acid) and other dicarboxylic acids. These alternatives can offer similar functionalities but with varying reactivity and solubility, making them suitable for different synthetic routes.

What is the market or research trend for butylmalonic acid (CAS: 534-59-8)?

The market for butylmalonic acid (CAS: 534-59-8) is growing due to its use in pharmaceuticals, food additives, and cosmetics. Research trends are focusing on its application in developing eco-friendly and sustainable processes. Additionally, there is increasing interest in its use as a building block in organic synthesis, driven by its chemical reactivity and availability.

How should waste containing butylmalonic acid (CAS: 534-59-8) be handled?

Waste containing butylmalonic acid (CAS: 534-59-8) should be collected in appropriate containers and disposed of according to local regulations. Incineration is a common method, but professional waste disposal services are recommended to ensure compliance with environmental protection laws. Care should be taken to prevent environmental contamination and to follow all safety and regulatory guidelines during disposal.