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

Basic Information

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CAS Number

23696-85-7

Molecular Formula

C13H18O

Molecular Weight

190.29 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

No data available

Boiling Point

274.00to276.00°C.@760.00mmHg

Solubility

12.48 mg/L @ 25 °C (est)

Refractive Index

n20/D 1.350-1.380(lit.)<br />n20/D 1.510-1.515

Vapor Pressure

0.0±0.6 mmHg at 25°C

SMILES

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CC=CC(=O)C1=C(C=CCC1(C)C)C

InChI

InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3

InChIKey

POIARNZEYGURDG-UHFFFAOYSA-N

LogP

3.4342000000000024

Topological Polar Surface Area

17.07 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

327

Safety Information

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Hazard Statement

H225 Highly Flammable liquid and vapor
Flammable liquids

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

Damascenone
4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl)but-2-en-4-one
Trimethyl cyclohexadienyl butenone
1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
ALPHA-DAMASCENONE
3,5,8-Megastigmatrien-7-one
DAMASCENON
DAMASCENONE TOTAL
Damasione
Einecs 245-833-2
FEMA 3420
Fema no. 3420
β-Damascenone
1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)-2-buten-1-one
(E/Z)-Damascenone

MDL Number

MFCD00101024

Customs Code

2914299000

FAQ

What is 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (CAS: 23696-85-7)?

1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one is a complex organic compound with a unique molecular structure. Its CAS number is 23696-85-7. This compound is characterized by its stability and specific functional groups that make it useful in various applications.

What are the main uses of 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (CAS: 23696-85-7)?

This compound is primarily used in pharmaceuticals, as a precursor in the synthesis of other compounds, and in the preparation of fragrances due to its distinctive smell. It is also utilized in the chemical industry for specialized reactions.

Is 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (CAS: 23696-85-7) safe?

This compound is generally safe when handled with appropriate precautions. However, it should be used in a well-ventilated area and with gloves and appropriate eye protection. Toxicological data suggests low oral toxicity, but ingestion should be avoided. Follow standard safety guidelines and consult the Material Safety Data Sheet (MSDS) for detailed information.

How should 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (CAS: 23696-85-7) be stored?

Store this compound in a cool, dry place away from direct sunlight and moisture. Use airtight containers to prevent exposure to air and maintain stability. Keep it away from sources of ignition and incompatible materials. Ensure proper labeling and store in a secured area to prevent unauthorized access. Follow local regulations for the storage and disposal of chemicals.