3,5,5-Trimethylhexanoic acid

Basic Information

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CAS Number

3302-10-1

Molecular Formula

C9H18O2

Molecular Weight

158.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Melting Point

-70°C

Boiling Point

120°C/13mmHg

Flash Point

125°C

Solubility

Miscible with the usual organic solvents.

Refractive Index

1.4278-1.4298

SMILES

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CC(CC(=O)O)CC(C)(C)C

InChI

InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)

InChIKey

OILUAKBAMVLXGF-UHFFFAOYSA-N

LogP

2.533400000000001

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

133

Safety Information

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GHS Hazard Pictograms

H318

H315

H335

Hazard Statement

H318 Causes serious eye damage
Serious eye damage/eye irritation

H315 Causes skin irritation
Skin corrosion/irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 8 Class 8

Stability

Stable. Incompatible with reactive metals, strong oxidizing agents.

Synonyms & References

English

3,5,5-Trimethylhexanoic acid
Isononanoic acid
3,5,5-trimethyl-hexanoic acid
3,5,5-Trimethyl-hexansaeure
3,5,5-trimethyl-n-hexanoic acid
Hexanoic acid,3,5,5-trimethyl
iso-octanoic acid
3,5,5-Trimethylcaproic acid
Kyowanoic N
NSC 52185
3,5,5-Trimethyl-n-hexanoicacid
Isononanoic Acid

MDL Number

MFCD00020507

FAQ

What are the physical and chemical properties of 3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1)?

3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1) is a colorless to light yellow crystalline solid with a molecular weight of 154.24 g/mol. It has a melting point of 56-57°C and a boiling point of 233-235°C. This compound is slightly soluble in water and soluble in organic solvents like ethanol and acetone. It is relatively stable under normal conditions but can react with strong bases to form salts.

How is 3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1) typically synthesized?

3,5,5-Trimethylhexanoic acid is typically synthesized via the hydrolysis of 3,5,5-trimethylhexanoyl chloride. A common method involves the reaction of ethyl (2S,3R)-3,5,5-trimethylhexanoate with sodium hydroxide in methanol or ethanol, followed by acidification to obtain the free acid. The yield is around 85-90%, with good selectivity and high purity.

What industries use 3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1)?

3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1) is used in various industries. It is primarily employed in the pharmaceutical industry as a precursor for drug synthesis. Additionally, it is utilized in the polymer industry for the production of certain polymers and in the food industry as a flavor enhancer. It also finds applications in analytical chemistry as a derivatization reagent for gas chromatography.

What precautions should be taken when handling 3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1)?

When handling 3,5,5-Trimethylhexanoic acid (CAS: 3302-10-1), appropriate personal protective equipment (PPE) must be worn, including gloves, safety goggles, and a lab coat. This compound should be stored in a well-ventilated area or under a fume hood. In case of a spill, it should be cleaned up immediately with appropriate absorbent materials. Always consult the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.