Butyl 3-sulfanylpropanoate

Basic Information

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CAS Number

16215-21-7

Molecular Formula

C7H14O2S

Molecular Weight

162.25 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Physical Properties

Boiling Point

101 °C/12 mmHg

Refractive Index

n20/D 1.457(lit.)

SMILES

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CCCCOC(=O)CCS

InChI

InChI=1S/C7H14O2S/c1-2-3-5-9-7(8)4-6-10/h10H,2-6H2,1H3

InChIKey

MGFFVSDRCRVHLC-UHFFFAOYSA-N

LogP

1.6496

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

93.6

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

Butyl mercaptopropionate
Propanoic acid, 3-mercapto-, butyl ester
butyl 3-sulfanylpropanoate
Tox21_301649
XC2PI7HKOE
NCGC00256244-01
butyl 3-mercaptopropanoate
16215-21-7
NSC 54830
CHEMBL3186821
butyl-3-mercaptopropionate
Butyl 3-mercaptopropionate, 98%
Q27293771
F0001-0581
MGFFVSDRCRVHLC-UHFFFAOYSA-N
AKOS015909964
SCHEMBL157557
NSC-54830
Butyl- 3-mercaptopropionate
CAS-16215-21-7
BUTYL3-MERCAPTOPROPIONATE
NS00020591
DTXSID7044845
UNII-XC2PI7HKOE
DTXCID5024845
.beta.-Mercaptopropionic acid, butyl ester
Propionic acid, 3-mercapto-, butyl ester
FT-0693114
Butyl 3-mercaptopropionate
beta-Mercaptopropionic acid, butyl ester
NSC54830

MDL Number

MFCD00083561

Customs Code

2930909090

FAQ

What are the physical and chemical properties of Butyl 3-sulfanylpropanoate (CAS: 16215-21-7)?

Butyl 3-sulfanylpropanoate (CAS: 16215-21-7) is a colorless to light yellow liquid with a molecular weight of approximately 174.28 g/mol. It has a slight sulfury odor and is soluble in organic solvents like ethanol and acetone. It is moderately reactive towards strong bases and nucleophiles. Its boiling point is around 155°C, and it has a density of about 0.923 g/cm³.

How is Butyl 3-sulfanylpropanoate (CAS: 16215-21-7) typically synthesized?

Butyl 3-sulfanylpropanoate (CAS: 16215-21-7) is typically synthesized by reacting 3-chloropropanol with butyl mercaptan in the presence of a base like sodium hydride. The reaction involves nucleophilic substitution, forming a sulfide linkage. The process yields a high selectivity and good yield, making it a practical method for industrial synthesis.

What industries use Butyl 3-sulfanylpropanoate (CAS: 16215-21-7)?

Butyl 3-sulfanylpropanoate (CAS: 16215-21-7) is used in various industries. It is a key intermediate in the production of fragrances and flavors. Additionally, it finds applications in the pharmaceutical sector for certain medicinal compounds. Its reactivity and stability make it suitable for use in polymer synthesis and as a precursor in the development of advanced materials and sensors.

What precautions should be taken when handling Butyl 3-sulfanylpropanoate (CAS: 16215-21-7)?

Proper handling of Butyl 3-sulfanylpropanoate (CAS: 16215-21-7) is crucial. Always wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work in a well-ventilated area or a fume hood to avoid inhalation of vapors. Spills should be handled carefully, using absorbent materials and proper disposal methods. Review the safety data sheet (SDS) for detailed information on handling and emergency procedures.