2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one

Basic Information

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CAS Number

87820-88-0

Molecular Formula

C20H27NO3

Molecular Weight

329.44 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Melting Point

105.0 to 109.0 deg-C

Boiling Point

467.02°C (rough estimate)

Density

1.1213 (rough estimate)

Refractive Index

1.5614 (estimate)

SMILES

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CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC

InChI

InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3

InChIKey

DQFPEYARZIQXRM-UHFFFAOYSA-N

LogP

4.672960000000004

Topological Polar Surface Area

58.89 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

479

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H351 Suspected of causing cancer
Carcinogenicity

H411 Toxic to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Hazard Class

Class 9 Class 9

Toxicity

LD50 orally in male and female rats, male and female mice, male rabbit (mg/kg): 1324, 934, 1231, 1100, 519; dermally in male and female rats: >2000, >2000 mg/kg (Warner 1987)

Synonyms & References

English

Tralkoxydim
2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-enone
2-(1-(ethoxyimino)propyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1
Tralkoxidym
DELTACORTINENE ACETATE (PREDISOLONE ACETATE IMPURITY)
Tralkoxydim Solution
(5Ξ)-2-[(1Ξ)-N-ethoxypropanimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
(RS)-2-[(EZ)-1-(ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-en-1-one
2-[1-(ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one
ACHIEVE
Achiveve
Fd 4026
GRASP
Grasp 604
Ici-A 604
pp604
splendor
tralkoxodim
TRALOXYDIM
2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)-2-cyclohexen-1-one (ACI)
2-[1-(Ethoxyimino)propyl]-3-hydroxy-5-mesitylcyclohex-2-enone
Achieve
Achieve (pesticide)
FD 4026
Grasp
Grasp (cyclohexenone)
ICI-A 604
ICIA 0604
PP 604
Splendor

MDL Number

MFCD00145415

Customs Code

2914509011

FAQ

What are the physical and chemical properties of 2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one (CAS: 87820-88-0)?

2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one is a crystalline compound with a molecular weight of approximately 346.41 g/mol. It is slightly soluble in water and miscible with common organic solvents such as ethanol and acetone. This compound exhibits good reactivity towards electrophiles and can undergo various chemical transformations, including esterification and nucleophilic substitution.

How is 2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one (CAS: 87820-88-0) typically synthesized?

2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one can be synthesized via a multi-step reaction involving the alkylation of a cyclohexenone derivative with ethoxyacetoacetate, followed by a hydroxylation step. The reaction typically proceeds with a yield of around 75-80% and requires careful control of temperature and reaction conditions to achieve high purity.

What industries use 2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one (CAS: 87820-88-0)?

2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one is used in various industries, including pharmaceuticals, where it serves as a precursor for the synthesis of complex organic molecules. It is also utilized in the polymer industry for the production of specialized polymers and in the manufacturing of chemical sensors.

What precautions should be taken when handling 2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one (CAS: 87820-88-0)?

When handling 2-(N-Ethoxypropanimidoyl)-3-hydroxy-5-mesityl-2-cyclohexen-1-one, it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to avoid inhalation. In case of spillage, the area should be immediately cleaned up, and appropriate disposal methods should be followed as per the Material Safety Data Sheet (MSDS/SDS).