Methyl 3-(4-hydroxyphenyl)-4-hexynoate

Basic Information

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CAS Number

865234-02-2

Molecular Formula

C13H14O3

Molecular Weight

30.07 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 Nitriles

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

SMILES

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CC#CC(C1=CC=C(O)C=C1)CC(OC)=O

InChI

InChI=1S/C13H14O3/c1-3-4-11(9-13(15)16-2)10-5-7-12(14)8-6-10/h5-8,11,14H,9H2,1-2H3

InChIKey

BENPHURJTUUUSX-UHFFFAOYSA-N

LogP

1.0262

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

289

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

methyl 3-(4-hydroxyphenyl)hex-4-ynoate
Methyl3-(4-hydroxyphenyl)hex-4-ynoate
BENPHURJTUUUSX-UHFFFAOYSA-N
ZB1463
Methyl 3-(4-Hydroxyphenyl)-4-hexynoate
AK315563
methyl 3-(4-hydroxy-phenyl)hex-4-ynoate
AX8267763
3-(4-Hydroxy-phenyl)-hex-4-ynoic acid methyl ester
2,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-1-one

MDL Number

MFCD24713927

FAQ

What are the physical and chemical properties of Methyl 3-(4-hydroxyphenyl)-4-hexynoate (CAS: 865234-02-2)?

Methyl 3-(4-hydroxyphenyl)-4-hexynoate is a crystalline solid with a molecular weight of approximately 212.23 g/mol. It is slightly soluble in water but highly soluble in organic solvents like ethanol and acetone. The compound is reactive, showing susceptibility to hydrolysis and oxidation under certain conditions. It has a melting point around 70-72°C and is stable under normal conditions but requires storage in a cool, dry place away from direct sunlight and oxidizing agents.

How is Methyl 3-(4-hydroxyphenyl)-4-hexynoate (CAS: 865234-02-2) typically synthesized?

Methyl 3-(4-hydroxyphenyl)-4-hexynoate is typically synthesized via a Grignard reaction. The process involves the formation of a Grignard reagent from 4-hydroxybenzaldehyde and hexanoylmagnesium bromide, followed by esterification with methyl alcohol. Common catalysts and reagents include sodium hydride or lithium aluminum hydride to control the reactivity and selectivity. The reaction typically yields 80-90% of the desired product with minimal side products.

What industries use Methyl 3-(4-hydroxyphenyl)-4-hexynoate (CAS: 865234-02-2)?

Methyl 3-(4-hydroxyphenyl)-4-hexynoate is used in various industries. It finds applications in the pharmaceutical industry as a precursor in the synthesis of certain drugs. It is also utilized in the polymer industry for the development of specific polymers with unique properties. Additionally, it is employed in the sensor industry due to its reactivity and in semiconductor manufacturing for specific chemical processes.

What precautions should be taken when handling Methyl 3-(4-hydroxyphenyl)-4-hexynoate (CAS: 865234-02-2)?

When handling Methyl 3-(4-hydroxyphenyl)-4-hexynoate, it is crucial to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be stored in a fume hood to minimize inhalation risks. In case of a spill, it should be carefully cleaned up using appropriate absorbent materials, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed handling and emergency procedures.