Benzyl L-valinate 4-methylbenzenesulfonate (1:1)

Basic Information

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CAS Number

16652-76-9

Molecular Formula

C19H25NO5S

Molecular Weight

379.48 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 Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

160-160 °C

Boiling Point

160-162°C

Flash Point

160-162°C

Specific Rotation

-3.7 º (c=3.2% in methanol)

SMILES

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CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N

InChI

InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1

InChIKey

QWUQVUDPBXFOKF-MERQFXBCSA-N

LogP

2.9548200000000007

Topological Polar Surface Area

106.69 Å²

Hydrogen Bond Donor/Acceptor

3 / 6

Complexity

404

Synonyms & References

English

A810745
Val-OBzl TosOH
valine benzyl ester p-toluenesulfonate
L-Valine benzyl ester p-toluenesulfonate salt
Benzyl L-valinate p-toluenesulfonate
L-valine benzyl ester p-toluenesulfonic acid salt
L-Valine benzyl ester p-toluenesulfonat salt
16652-76-9
H-Val-OBzl.TosOH
L-Valine benzyl ester tosylate
H-VAL-OBZL P-TOSYLATE
4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azanium
L-Valine benZyl ester p-toluenesulfonate (H-L-Val-OBZl.Tos)
L-VALINE BENZYL ESTER TOLUENE-4-SULFONATE
F11949
CS-W013883
valine benzyl ester p-toluene-sulfonic acid salt
L-Valine benzyl ester p-toluenesulfonate salt, >=98.0% (TLC)
H-Val-OBzl.Tos-OH
L-Valine Benzyl Ester P-Toluenesulfonate
benzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
Val-OBzl.TosOH
SCHEMBL3071
NS00052614
EINECS 240-702-6
(L)-valine-benzyl ester 4-toluenesulfonate
W-107920
AM82396
O-Benzyl-L-valine toluene-p-sulphonate
DTXSID10937212
EC 240-702-6

MDL Number

MFCD00038908

Customs Code

2922499990

FAQ

What are the physical and chemical properties of Benzyl L-valinate 4-methylbenzenesulfonate (1:1) (CAS: 16652-76-9)?

Benzyl L-valinate 4-methylbenzenesulfonate (1:1) is a crystalline compound with a molecular weight of approximately 334.4 g/mol. It is poorly soluble in water but soluble in common organic solvents like ethanol and acetone. The compound is moderately reactive, showing potential for ester hydrolysis under basic conditions. It has a melting point of around 55-57°C.

How is Benzyl L-valinate 4-methylbenzenesulfonate (1:1) (CAS: 16652-76-9) typically synthesized?

Benzyl L-valinate 4-methylbenzenesulfonate (1:1) is commonly synthesized by reacting benzyl L-valinate with 4-methylbenzenesulfonyl chloride in the presence of a base like triethylamine. The reaction yields a 1:1 mixture of the sulfonate ester with a high selectivity and yield, typically around 85-90%.

What industries use Benzyl L-valinate 4-methylbenzenesulfonate (1:1) (CAS: 16652-76-9)?

Benzyl L-valinate 4-methylbenzenesulfonate (1:1) is primarily used in the pharmaceutical industry due to its chiral nature, which can be utilized in drug synthesis. It is also explored in the polymer industry for its potential use as a monomer or additive. Additionally, it has applications in the sensor industry for its reactivity and in the semiconductor industry for its electronic properties.

What precautions should be taken when handling Benzyl L-valinate 4-methylbenzenesulfonate (1:1) (CAS: 16652-76-9)?

When handling Benzyl L-valinate 4-methylbenzenesulfonate (1:1), it is crucial to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. The compound should be stored in a sealed container in a dry, well-ventilated area. In case of a spill, it should be handled in a fume hood, and the incident should be reported according to the Material Safety Data Sheet (MSDS/SDS).