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

Basic Information

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CAS Number

8013-90-9

Molecular Formula

C13H20O

Molecular Weight

192.3 g/mol

EINECS

232-396-8

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

Boiling Point

288.3°C (rough estimate)

Density

0.9275 (rough estimate)

Refractive Index

1.5200 (estimate)

Odor

10.00% 的二丙二醇溶液。甜美，花香木香

SMILES

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CC1=C(C(CCC1)(C)C)C=CC(=O)C

InChI

InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3

InChIKey

PSQYTAPXSHCGMF-UHFFFAOYSA-N

LogP

3.6582000000000026

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Safety Information

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Storage Conditions

Store below +30°C.

Toxicity

The acute oral LD50 value in rats was reported as 4.59 g/kg (Jenner, Hagan, Taylor, Cook & Fitzhugh, 1964). The ip LD50 value in mice was reported as 2.27 g/kg

RTECS

NO0700000

Synonyms & References

English

Ionone
JONONE
IONONE AB
4-(2,6,6-Trimethyl-2(1)-cyclohexen-1-yl)-3-buten-2-one
ZONONE(ALPHA-,BETA-MIXTURE)
Ionon
IRIDON
IONONE, ALPHA, SS- MIXTURE
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
IONONE (ALPHA- BETA- MIXTURE)
ALPHA/B-Ionone
IONONE

MDL Number

MFCD00167092

EC Number

232-396-8

Customs Code

2914230000

FAQ

What regulatory guidelines apply to 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9)?

4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) falls under the classification of organic compounds and is subject to the Globally Harmonized System (GHS) of Classification and Labelling of Chemicals. It is also regulated by the REACH regulations, which require manufacturers and importers to register the substance if the annual tonnage exceeds 1 ton. FDA and EPA may have specific requirements for its use in cosmetics and environmental releases, respectively.

Are there alternatives to 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) in synthesis?

While 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) is a specific compound, alternatives such as other cyclohexenones or similar ketones may be used depending on the desired properties. Isomeric forms or analogs might offer different reactivity and functionality. Common alternative reagents, such as acetophenone or benzophenone, could be considered in the synthesis process.

What is the market or research trend for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9)?

The market trend for 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) is driven by its use in the cosmetic and fragrance industries. Recent research focuses on its potential as a flavor and aroma compound. However, due to regulatory pressures and sustainability goals, there is an increasing interest in developing more eco-friendly alternatives and biodegradable compounds.

How should waste containing 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) be handled?

Waste containing 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (CAS: 8013-90-9) should be collected in appropriate containers and disposed of through professional waste disposal services. Incineration is a common method, but it must comply with environmental regulations. Ensure proper labeling and handling to prevent environmental contamination. Always consult local regulations for specific disposal methods.