5-Methylhexanol

Basic Information

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CAS Number

627-98-5

Molecular Formula

C7H16O

Molecular Weight

116.2 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Hydrocarbons

Basic Physical Properties

Melting Point

-30.45°C (estimate)

Boiling Point

167-168 °C

Density

0.823 g/mL at 25 °C

Refractive Index

n20/D 1.422(lit.)

SMILES

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CC(C)CCCCO

InChI

InChI=1S/C7H16O/c1-7(2)5-3-4-6-8/h7-8H,3-6H2,1-2H3

InChIKey

ZVHAANQOQZVVFD-UHFFFAOYSA-N

LogP

1.8050000000000002

Topological Polar Surface Area

20.23 Å²

Hydrogen Bond Donor/Acceptor

1 / 1

Complexity

41.7

Safety Information

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Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

Hazard Class

Class IRRITANT Class IRRITANT

Synonyms & References

English

1-Hexanol, 5-methyl-
5-Methylhexanol
5-Methyl-1 -hexanol
5-Methylhexan-1-ol

MDL Number

MFCD00072703

Customs Code

2905199090

FAQ

What are the physical and chemical properties of 5-Methylhexanol (CAS: 627-98-5)?

5-Methylhexanol (CAS: 627-98-5) is a colorless to light yellow liquid with a molecular weight of approximately 114.18 g/mol. It has a slight fruity odor and a specific gravity of 0.858. This compound is moderately soluble in water but miscible with most organic solvents. It reacts with acids to form esters and with bases to form salts. It is also prone to oxidation and polymerization under certain conditions.

How is 5-Methylhexanol (CAS: 627-98-5) typically synthesized?

5-Methylhexanol is typically synthesized via the reduction of 5-methylhexanone using a hydrogenation catalyst such as palladium on carbon. The reaction is carried out in the presence of a solvent like methanol or ethanol under hydrogen pressure. Optimized conditions include a temperature range of 20-30°C and a pressure of 20-40 atmospheres. The yield is generally high, with good selectivity towards 5-methylhexanol.

What industries use 5-Methylhexanol (CAS: 627-98-5)?

5-Methylhexanol (CAS: 627-98-5) is commonly used in the pharmaceutical industry as an intermediate for the synthesis of various drugs. It is also utilized in the cosmetics industry for fragrances and skin care products. Additionally, it finds applications in the polymer industry for the production of resins and adhesives, and in the sensor industry as a component in chemical sensors.

What precautions should be taken when handling 5-Methylhexanol (CAS: 627-98-5)?

Proper handling of 5-Methylhexanol (CAS: 627-98-5) requires the use of personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from heat sources and oxidizers. In case of spill, avoid inhalation and use appropriate absorbents. Handling should be conducted in a well-ventilated area or fume hood. Always consult the Safety Data Sheet (SDS) for detailed information on safety measures.