2,2,5-Trimethyl-4-hexenal

Basic Information

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CAS Number

1000-30-2

Molecular Formula

C9H16O

Molecular Weight

140.23 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Aldehydes

Basic Physical Properties

SMILES

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

InChI

InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h5,7H,6H2,1-4H3

InChIKey

TVJYZLLDEHOCJE-UHFFFAOYSA-N

LogP

2.567800000000001

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

139

Synonyms & References

English

EINECS 213-670-6
4-Hexenal, 2,2,5-trimethyl-
DTXSID20142850
2,2,5-trimethyl-4-hexenal
NS00022931
EN300-368105
AKOS022633932
2,2,5-Trimethylhex-4-enal
F2147-6390
2,2,5-trimethyl-hex-4-enal
2,2,5-trimethyl-4-hexen-1-al
1000-30-2
SCHEMBL1114594
4-Hexenal,2,2,5-trimethyl-
2,2,5-trimethylhex-4-enal
2,2,5,5-tetramethylpent-4-enal
4-Hexenal,2,2,5-trimethyl
2,2,5-Trimethyl-4-hexenal

MDL Number

MFCD17014642

Customs Code

2912190090

FAQ

What are the physical and chemical properties of 2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2)?

2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2) is a colorless liquid with a fragrant odor. Its molecular weight is approximately 120.23 g/mol. It has a low solubility in water but is miscible with ethanol and other organic solvents. It is moderately reactive, especially towards nucleophiles and reducing agents, and it readily undergoes hydrogenation and oxidation reactions.

How is 2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2) typically synthesized?

2,2,5-Trimethyl-4-hexenal is commonly synthesized via the oxidation of 2,2,5-trimethylhexane. This process can be catalyzed by chromium(VI) compounds, with high selectivity towards the aldehyde product. The reaction typically yields over 90% conversion with good regioselectivity.

What industries use 2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2)?

2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2) is used in the fragrance and flavor industry as a flavoring agent. It is also employed in the production of perfumes and as a synthetic intermediate in the pharmaceutical and cosmetic industries. Additionally, it has applications in the polymer industry for modifying properties of plastics and resins.

What precautions should be taken when handling 2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2)?

When handling 2,2,5-Trimethyl-4-hexenal (CAS: 1000-30-2), it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The substance should be handled in a well-ventilated area or a fume hood to avoid inhalation. In the event of a spill, it should be carefully cleaned up using absorbent materials, and the area should be washed with water. Always consult the Safety Data Sheet (SDS) for detailed handling instructions.