Methyl 5-hexynoate

Basic Information

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CAS Number

77758-51-1

Molecular Formula

C7H10O2

Molecular Weight

116.16 g/mol

Basic Physical Properties

Boiling Point

60 °C

Refractive Index

1.434

SMILES

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COC(=O)CCCC#C

InChI

InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h1H,4-6H2,2H3

InChIKey

LZULAZTXJLWELL-UHFFFAOYSA-N

LogP

1.3496

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

129

Synonyms & References

English

MFCD00671366
Methyl 5-hexynoate, AldrichCPR
BCP22814
SY275105
PROCATEROLHYDROCHLORIDE
Hex-5-ynoic acid, methyl ester
Hex-5-ynoic acid methyl ester
Methyl 5-hexynoate #
Methyl 5-?Hexynoate
5-hexynoic acid methyl ester
CDA75851
FT-0740703
InChI=1/C7H10O2/c1-3-4-5-6-7(8)9-2/h1H,4-6H2,2H
CS-0127624
C90747
Methyl 5-hexynoate
5-Hexynoic acid, methyl ester
AKOS022189953
SCHEMBL1444871
methyl hex-5-ynoate
77758-51-1
AS-57079
Methyl hex-5-ynoate
Methyl5-hexynoate
5-Hexynoic acid, methylester

MDL Number

MFCD00671366

FAQ

What are the physical and chemical properties of Methyl 5-hexynoate (CAS: 77758-51-1)?

Methyl 5-hexynoate is a liquid with a molecular weight of approximately 114.13 g/mol. It has a boiling point of 112-114°C and a melting point of -23°C. The compound is slightly soluble in water and miscible with most organic solvents. It is mildly reactive and should be stored away from strong acids and bases.

How is Methyl 5-hexynoate (CAS: 77758-51-1) typically synthesized?

Methyl 5-hexynoate can be synthesized via the Wittig reaction using hex-5-en-2-one and methyl iodide in the presence of a phosphonium salt as a catalyst. The reaction is typically carried out in an anhydrous organic solvent at room temperature, yielding a high selectivity and good yield.

What industries use Methyl 5-hexynoate (CAS: 77758-51-1)?

Methyl 5-hexynoate is used in the fragrance and perfume industry as a flavor and aroma compound. It is also utilized in the synthesis of other chemical intermediates and as a reagent in some pharmaceutical processes.

What precautions should be taken when handling Methyl 5-hexynoate (CAS: 77758-51-1)?

When handling Methyl 5-hexynoate, appropriate personal protective equipment (PPE) such as gloves and safety goggles should be worn. The substance should be stored in a cool, dry place, away from strong acids and bases. In case of a spill, it should be cleaned up immediately using appropriate absorbents. Refer to the Safety Data Sheet (SDS) for detailed handling instructions and emergency procedures.