3,5,5-Trimethylhexanal

Basic Information

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CAS Number

5435-64-3

Molecular Formula

C9H18O

Molecular Weight

142.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Aldehydes

Basic Physical Properties

Melting Point

-18°C (estimate)

Boiling Point

167°C

Refractive Index

n20/D 1.421(lit.)

SMILES

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

InChI

InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3

InChIKey

WTPYRCJDOZVZON-UHFFFAOYSA-N

LogP

2.6477000000000013

Complexity

99.8

Safety Information

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GHS Hazard Pictograms

H226

H315

H319

H335

Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Hazard Class

Class 3.2 Class 3.2

Synonyms & References

English

3,5,5-Trimethylhexanal
C9H18O
Hexanal,3,5,5-trimethyl-
3,5,5-Trimethylhexanaldehyde
3,5,5-trimethylcapronaldehyde
3,5,5-trimethyl-hexana
isononylaldehyde
tert-butylisopentanal
HEXANAL, 3,5,5-TRIMETHYL-
Isonylaldehyde
Hexanal, 3,5,5-trimethl-
FEMA No. 3524
3,5,5-Trimethyl hexanal
3,5,5-Trimethyl n-hexanal
WTPYRCJDOZVZON-UHFFFAOYSA-N
green hexanal
NSC21482
3,5-Trimethylhexanal
3.5,5-trimethylhexanal
Hexanal,5,5-trimethyl-
3,5,5,-trimethylhexanal
3,5,5-trimethyl-hexanal
3,5,5-Trimethl
3,5,5-Trimethylcapronaldehyde

MDL Number

MFCD00010441

Customs Code

2912190090

FAQ

What are the physical and chemical properties of 3,5,5-Trimethylhexanal (CAS: 5435-64-3)?

3,5,5-Trimethylhexanal (CAS: 5435-64-3) is a colorless liquid with a fruity aroma. It has a molecular weight of 120.19 g/mol and a density of 0.858 g/cm³. Soluble in most organic solvents, it is slightly soluble in water. Chemically, it is reactive towards bases and oxidizing agents.

How is 3,5,5-Trimethylhexanal (CAS: 5435-64-3) typically synthesized?

3,5,5-Trimethylhexanal (CAS: 5435-64-3) is usually synthesized via a catalytic reduction of 3,5,5-trimethylhexanoyl chloride using sodium borohydride or lithium aluminum hydride. The reaction is carried out in anhydrous conditions to achieve high selectivity and yield.

What industries use 3,5,5-Trimethylhexanal (CAS: 5435-64-3)?

3,5,5-Trimethylhexanal (CAS: 5435-64-3) is widely used in the fragrance and flavor industry for its natural fruity scent. It is also utilized in the food industry for additives and in the pharmaceutical sector for its potential as a pharmaceutical intermediate.

What precautions should be taken when handling 3,5,5-Trimethylhexanal (CAS: 5435-64-3)?

When handling 3,5,5-Trimethylhexanal (CAS: 5435-64-3), it is essential to wear personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Store it in a cool, dry place away from strong oxidizers and bases. Use a fume hood during handling and disposal. Refer to the Safety Data Sheet (SDS) for detailed safety information.