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3399-72-2

1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate is a complex organic chemical compound with the molecular formula C14H20O3S. It is a derivative of cyclohexene, featuring a cyclohexane ring with a double bond between the first and second carbon atoms, and an ethanol group attached to the first carbon. The 4-methylbenzenesulfonate group is a substituent that includes a toluene ring (a methyl group attached to a benzene ring) and a sulfonate group. 1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate is primarily used as an intermediate in the synthesis of various pharmaceuticals and agrochemicals, and it is known for its potential applications in the production of specific drugs and pesticides. Due to its complex structure, it is typically synthesized through multi-step chemical reactions and requires careful handling and storage due to its reactivity and potential hazards.

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  • 3399-72-2 Structure

  • Basic information

    1. Product Name: 1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate
    2. Synonyms:
    3. CAS NO:3399-72-2
    4. Molecular Formula: C15H20O3S
    5. Molecular Weight: 280.388
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 3399-72-2.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: N/A
    5. Density: N/A
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: N/A
    9. CAS DataBase Reference: 1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate(CAS DataBase Reference)
    10. NIST Chemistry Reference: 1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate(3399-72-2)
    11. EPA Substance Registry System: 1-Cyclohexene-1-ethanol, 4-methylbenzenesulfonate(3399-72-2)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 3399-72-2(Hazardous Substances Data)

3399-72-2 Usage

Chemical Structure

A cyclohexene ring attached to an ethanol group and a methylbenzenesulfonate group.

Cyclohexene Ring

A six-membered carbon ring with a double bond.

Ethanol Group

A hydroxyl group attached to a two-carbon chain.

Methylbenzenesulfonate Group

A derivative of toluene with a methyl group attached to a sulfonate group.

Applications

Used in organic synthesis, as a reagent in chemical reactions, and in pharmaceutical applications.

Specific Properties

Vary depending on the intended application and reaction conditions.

Functional Groups

Contains a cyclohexene ring, an ethanol group, and a methylbenzenesulfonate group.

Molecular Weight

Approximately 256.37 g/mol (calculated from the molecular formula).

Solubility

Soluble in organic solvents, such as ethanol, acetone, and dichloromethane.

Stability

Stable under normal temperature and pressure, but may react with strong acids, bases, or oxidizing agents.

Reactivity

Can undergo various chemical reactions, such as electrophilic addition, nucleophilic substitution, and elimination reactions.

Purity

Typically synthesized with high purity for use in specific applications.

Safety Precautions

Handle with care, as it may be harmful if swallowed, inhaled, or comes into contact with the skin.

Storage

Store in a cool, dry place, away from heat, light, and incompatible substances.

Check Digit Verification of cas no

The CAS Registry Mumber 3399-72-2 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 3,3,9 and 9 respectively; the second part has 2 digits, 7 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 3399-72:
(6*3)+(5*3)+(4*9)+(3*9)+(2*7)+(1*2)=112
112 % 10 = 2
So 3399-72-2 is a valid CAS Registry Number.

3399-72-2Relevant articles and documents

Rhodium(III)-Catalyzed Synthesis of Aryl Spirocycles by Aromatic C-H Activation/Intramolecular Heck-Type Reaction

Chabaud, Laurent,Raynal, Quentin,Barre, Elvina,Guillou, Catherine

, p. 3880 - 3884 (2015)

The rhodium(III)-catalyzed aromatic C-H activation/intramolecular Heck-type reaction has been studied to synthesize spirocyclic compounds, an important class of molecules in medicinal chemistry and natural product synthesis. This approach was efficient with a variety of substituted N-methoxybenzamides tethered to different cyclic alkenes having a 5-, 6- or 7-membered ring. This practical method affords sterically hindered o-substituted aryl spirocycles that are valuable compounds for further functionalization to access relevant building blocks.

Guided desaturation of unactivated aliphatics

Voica, Ana-Florina,Mendoza, Abraham,Gutekunst, Will R.,Fraga, Jorge Otero,Baran, Phil S.

scheme or table, p. 629 - 635 (2012/09/08)

The excision of hydrogen from an aliphatic carbon chain to produce an isolated olefin (desaturation) without overoxidation is one of the most impressive and powerful biosynthetic transformations for which there are no simple and mild laboratory substitutes. The versatility of olefins and the range of reactions they undergo are unsurpassed in functional group space. Thus, the conversion of a relatively inert aliphatic system into its unsaturated counterpart could open new possibilities in retrosynthesis. In this article, the invention of a directing group to achieve such a transformation under mild, operationally simple, metal-free conditions is outlined. This 'portable desaturase' (Tz o °Cl) is a bench-stable, commercial entity (Aldrich, catalogue number L510092) that is facile to install on alcohol and amine functionalities to ultimately effect remote desaturation, while leaving behind a synthetically useful tosyl group.

Intramolecular and Intermolecular Lewis Acid Catalyzed Ene Reactions Using Ketones as Enophiles

Jackson, Andrew C.,Goldman, Boris E.,Snider, Barry B.

, p. 3988 - 3994 (2007/10/02)

Alkylaluminium halide catalyzed intramolecular ene reactions of β-keto esters proceed in high yield to give cyclohexanols, via either a type I or type II process.Treatment of β-keto ester 3 with Me2AlCl gives cis-fused ene adduct 5 in 67percent yield.Simi

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