6-(Acetylsulfanyl)hexanoic acid

Basic Information

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CAS Number

80441-57-2

Molecular Formula

C8H14O3S

Molecular Weight

190.26 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Boiling Point

319.3±25.0 °C(Predicted)

Density

1.144 g/mL at 25 °C

Flash Point

>230 °F

Refractive Index

n20/D 1.491(lit.)

SMILES

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CC(=O)SCCCCCC(O)=O

InChI

InChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)

InChIKey

PIFIISOIFYMVLS-UHFFFAOYSA-N

LogP

1.9111

pKa

4.73±0.10(Predicted)

Topological Polar Surface Area

54.37 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

143

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

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

Synonyms & References

English

6-ACETYLTHIOHEXANOIC ACID 97
6-Acetylthiohexanoic acid 97%
Hexanoic acid, 6-(acetylthio)-
6-Acetylthiohexanoic acid
6-(acetylthio)hexanoic acid
6-acetylmercaptohexanoic acid
6-acetylsulfanylhexanoic acid
6-ACETYLTHIOHEXANOIC ACID 97
AcS(CH2)5-COOH

MDL Number

MFCD03427073

Customs Code

2930909090

FAQ

What regulatory guidelines apply to 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2)?

6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) is regulated under the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) and the REACH regulations for EU. In the USA, it is covered by FDA and EPA regulations for safety and environmental protection. Producers and distributors must adhere to these guidelines for labeling, storage, and disposal.

Are there alternatives to 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) in synthesis?

Alternatives to 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) in synthesis include other acetylated derivatives or similar acids with different functional groups. Common reagents like acetic anhydride or acetyl chloride can be used as substitutes, depending on the specific reaction requirements and desired product structure.

What is the market or research trend for 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2)?

The market for 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) shows growing interest in its use as an intermediate in the development of pharmaceuticals and agrochemicals. Research trends indicate increasing focus on its antioxidant and anti-inflammatory properties, driving demand in the health and wellness sector. Market trends also highlight its potential in green chemistry applications.

How should waste containing 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) be handled?

Waste containing 6-(Acetylsulfanyl)hexanoic acid (CAS: 80441-57-2) should be collected in appropriate containers and stored under controlled conditions. For disposal, it is recommended to incinerate or use professional waste disposal services that comply with local regulations. Proper environmental precautions, such as neutralizing acids and ensuring no hazardous substances are released into the environment, are essential.