Butyl 4-methylbenzenesulfonate

Basic Information

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CAS Number

778-28-9

Molecular Formula

C11H16O3S

Molecular Weight

228.31 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Boiling Point

172°C/10mmHg

Density

1.1319 g/cm3 (20 ºC)

Flash Point

156.6°C

Refractive Index

1.5085 (589.3 nm 20 ºC)

SMILES

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CCCCOS(=O)(=O)C1=CC=C(C=C1)C

InChI

InChI=1S/C11H16O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

InChIKey

QYJXDIUNDMRLAO-UHFFFAOYSA-N

LogP

2.500420000000001

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

258

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

toluene-4-sulfonic acid butyl ester
AKOS009028850
Butyl ester of 4-Toluenesulfonic acid
butyl 4-methylbenzene-1-sulfonate
Butyl para-toluenesulfonate
Butyl-p-toluolsulfonat
00XW1Q3QO1
WLN: 4OSWR D1
p-Toluene sulfonic acid, butyl ester
T0727
Benzenesulfonic acid, 4-methyl-, butyl ester
A839206
butyl-4-methylbenzenesulfonate
Q27231387
AS-17764
H10686
UNII-00XW1Q3QO1
Butyl tosylate
FT-0632944
MFCD00027203
EINECS 212-295-5
BRN 1428508
NSC 6190
4-methyl-benzenesulfonic acid butyl ester
n-Butyl p-toluenesulfonate
778-28-9
AI3-02551
Butyl 4-methylbenzenesulfonate
Butyl p-toluenesulfonate
SCHEMBL187914
Butyl toluene-4-sulphonate

MDL Number

MFCD00027203

FAQ

What are the physical and chemical properties of Butyl 4-methylbenzenesulfonate (CAS: 778-28-9)?

Butyl 4-methylbenzenesulfonate (CAS: 778-28-9) is a crystalline white solid with a molecular weight of approximately 224.26 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. Chemically, it is relatively stable but can react with strong bases. It has a melting point of around 55-57°C and a boiling point of approximately 230-235°C. This compound is typically used in organic synthesis and as a reagent.

How is Butyl 4-methylbenzenesulfonate (CAS: 778-28-9) typically synthesized?

Butyl 4-methylbenzenesulfonate (CAS: 778-28-9) can be synthesized by the reaction of 4-methylbenzenesulfonic acid with n-butanol in the presence of an acid catalyst such as sulfuric acid. The reaction is carried out at elevated temperature, typically around 100°C, with a yield of about 85-90%. The product can be purified by recrystallization or distillation.

What industries use Butyl 4-methylbenzenesulfonate (CAS: 778-28-9)?

Butyl 4-methylbenzenesulfonate (CAS: 778-28-9) is primarily used in the pharmaceutical and polymer industries. It serves as a sulfonating agent in the synthesis of various drugs and as a plasticizer in polymer formulations. Additionally, it has applications in the electronics industry as a component in sensors and semiconductors.

What precautions should be taken when handling Butyl 4-methylbenzenesulfonate (CAS: 778-28-9)?

When handling Butyl 4-methylbenzenesulfonate (CAS: 778-28-9), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The compound should be used in a well-ventilated area or a fume hood to avoid inhalation. In case of a spill, handle it carefully, ensuring to avoid contact with skin and eyes. Refer to the Safety Data Sheet (SDS) for detailed emergency procedures and storage recommendations.