(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Basic Information

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CAS Number

127-41-3

Molecular Formula

C13H20O

Molecular Weight

192.3 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

25°C

Boiling Point

148°C/28mmHg

Solubility

Soluble in ethanol fixed oils, propylene glycol. Slightly soluble in alcohol, ether, mineral oil.

Refractive Index

n20/D 1.498(lit.)

SMILES

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CC1=CCCC(C1/C=C/C(=O)C)(C)C

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

InChIKey

UZFLPKAIBPNNCA-BQYQJAHWSA-N

LogP

3.5141000000000027

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

282

Safety Information

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GHS Hazard Pictograms

H334

Hazard Statement

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

Sensitiveness

对光线敏感

Synonyms & References

English

4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-one
(±)-4-trans-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one
(3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(E)-alpha-Ionone
(E)-α-Ionone
(R,S)-3-(E)-Buten-2-one,4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-,(E)-3-Buten-2-one
4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (alpha-ionone)
α-Ionone
a-Ionone
alpha-Ionone
IONONE, ALPHA-(AS)
&alpha
4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one
α-Jonone
4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
FEMA 2594
(5E)-Ionone
ALPHA-JONONE
IONONE ALPHA
IRIDON-ALPHA
IRISONE ALPHA
4-(2,6,6-
ALPHA-IONONE

MDL Number

MFCD00001565

Customs Code

2914230000

FAQ

What is (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3)?

This compound, with the CAS number 127-41-3, is a synthetic organic molecule characterized by its conjugated unsaturated ketone structure. Its chemical formula is C12H18O, and it exhibits typical properties of aromatic ketones, including volatility and potential reactivity. It is commonly used as a fragrance ingredient and in the synthesis of complex organic compounds due to its functional groups and structural versatility.

What are the main uses of (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3)?

The compound (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3) is primarily used in the fragrance and flavor industry as a synthetic aroma compound. It also serves as a key intermediate in pharmaceutical research and organic synthesis, contributing to the development of drugs and specialty chemicals. Additionally, it may find applications in polymer science and as a starting material for various chemical derivatives.

Is (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3) safe?

Safety of (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3) depends on exposure conditions. It is generally considered safe when handled properly, but precautions include avoiding inhalation, skin contact, and eye exposure. The compound may require adherence to specific safety standards, such as OSHA guidelines, and should be used in well-ventilated areas with appropriate PPE. Always consult safety data sheets for detailed handling information.

How should (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one (CAS: 127-41-3) be stored?

This compound (CAS: 127-41-3) should be stored in a cool, dark, and dry place, ideally at 2-8°C, to maintain stability. It requires airtight, sealed containers to prevent exposure to air and moisture. Avoid light exposure to minimize degradation, and ensure storage away from incompatible materials. Proper labeling and adherence to chemical storage regulations are essential for safety and longevity.