5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
C24H33NO4
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Identification
- CAS Number
- 138164-12-2
- EC Number
- 414-790-3
- UN Number
- 3077
- Index Number
- 606-070-00-4
- PubChem CID
- 135405255
Physical-chemical properties
- Molecular Formula
- C24H33NO4
- Molar Mass
- 399.50 g/mol
- IUPAC Name
- 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
Chemical Identifiers
- InChI
- InChI=1S/C24H33NO4/c1-7-10-19(26)23-15(5)11-14(4)22(16(23)6)17-12-20(27)24(21(28)13-17)18(8-2)25-29-9-3/h11,17,27H,7-10,12-13H2,1-6H3/b25-18+
- InChI Key
- ZOGDSYNXUXQGHF-XIEYBQDHSA-N
Overview
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CAS 138164-12-2) is a complex organic compound featuring a substituted cyclohexenone core with aromatic and imidoyl functional groups. This specialized chemical substance, with the molecular formula C24H33NO4 and a molecular weight of 399.5 g/mol, represents a sophisticated synthetic intermediate characterized by its multi-functional structure. The compound incorporates a hydroxycyclohexenone ring system coupled with a heavily substituted aromatic moiety and an ethoxy-ethylcarbonimidoyl group, making it particularly valuable for advanced chemical synthesis applications. Its EC number 414-790-3 confirms its registration under European chemical regulations. The safety profile of this compound requires careful consideration due to its classification under multiple hazard categories. It carries a Category 2 reproductive toxicity classification, acute toxicity warnings, and skin irritation potential, necessitating appropriate handling protocols in industrial environments. The compound also presents aquatic toxicity concerns, falling under both acute and chronic aquatic hazard categories. These characteristics place it in ADR Class 9 for transportation purposes, with GHS08, GHS07, and GHS09 pictograms indicating health, irritation, and environmental hazards respectively. Industrial applications typically involve its use as a chemical intermediate in pharmaceutical synthesis, specialty polymer production, and advanced materials research. Unlike simpler aromatic compounds such as 1,4-dichlorobenzene, this molecule's complex structure makes it particularly suited for applications requiring specific stereochemical and functional group arrangements. The compound finds utility in developing novel therapeutic agents and in manufacturing processes where precise molecular architecture is essential. OYSI maintains reliable supply chains for this specialized chemical intermediate, ensuring consistent availability for European industrial customers requiring high-purity synthetic building blocks.
Safety & Classification
Repr. 2; Acute Tox. 4 *; Skin Irrit. 2; Aquatic Acute 1; Aquatic Chronic 1
GHS Pictograms
HHazard Statements (H-Statements)
Describe the nature and severity of the hazard
Classification according to CLP Regulation (EC) No 1272/2008. The complete list of hazard and precautionary statements can be found in the Safety Data Sheet (SDS).
First Aid Measures
Skin Contact
Measures if substance contacts the skin
First Aid Actions
- +P302IF ON SKIN:
- +P352Wash with plenty of water.
- +P361Take off immediately all contaminated clothing.
- +P313Get medical advice/attention.
Related hazard statements:
Ingestion
Measures if substance is accidentally swallowed
First Aid Actions
- +P301IF SWALLOWED:
- +P330Rinse mouth.
- +P331Do NOT induce vomiting.
- +P310Immediately call a POISON CENTER/doctor.
Related hazard statements:
General Measures
Emergency 112 | Poison Control: +49 30 19240 (DE), +33 1 45 42 59 59 (FR), +31 30 274 88 88 (NL)
First aid measures are based on CLP classification and associated P-statements. They do not replace the Safety Data Sheet (SDS). In case of emergency, always consult the full SDS and a physician.
Transport (ADR)
| UN Number | 3077 |
| ADR Class | 9 |
| Packing Group | III |
| Tunnel Code | - |
| Proper Shipping Name | Butroxydim (ISO) |
| Marine Pollutant | No |
Frequently Asked Questions
What is 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is a complex organic compound with the molecular formula C24H33NO4 and a molecular weight of 399.5 g/mol. This substance is classified under CAS number 138164-12-2 and belongs to the category of specialized chemical intermediates. It presents multiple hazard classifications including reproductive toxicity, acute toxicity, skin irritation, and aquatic toxicity, requiring careful handling in professional applications.
What are the physicochemical properties of 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
This compound has a molecular formula of C24H33NO4 with a molecular weight of 399.5 g/mol, indicating a moderately large organic molecule. The structure contains multiple functional groups including ketone, hydroxyl, and imidoyl moieties, which influence its chemical behavior. Due to its complex aromatic and aliphatic components, it likely exhibits specific solubility characteristics and stability profiles. Detailed physical properties such as melting point, boiling point, and solubility data should be obtained from the technical datasheet.
What is 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one used for?
This compound is primarily used as a specialized chemical intermediate in advanced organic synthesis and pharmaceutical research applications. Its complex molecular structure containing multiple functional groups makes it valuable for developing novel compounds in medicinal chemistry. The presence of aromatic rings, ketone groups, and imidoyl functionality suggests potential applications in the synthesis of bioactive molecules. It may also serve as a building block in the production of specialty chemicals requiring specific structural features.
How to handle 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one safely?
Safe handling requires appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing due to its skin irritation and acute toxicity properties. Work should be conducted in well-ventilated areas or under fume hoods to prevent inhalation exposure. Given its reproductive toxicity classification (Repr. 2), pregnant workers should avoid exposure. Emergency eyewash stations and safety showers should be accessible, and all personnel should be trained on the specific hazards associated with this compound.
How to store 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one correctly?
This compound should be stored in a cool, dry, well-ventilated area away from sources of ignition and incompatible materials. Containers must be tightly sealed and properly labeled with appropriate hazard information including GHS pictograms (GHS07, GHS08, GHS09). Due to its multiple functional groups, storage temperature and humidity control are important to prevent degradation. Secondary containment may be required given its aquatic toxicity classification. Storage areas should have restricted access and appropriate emergency response equipment readily available.
What to do in case of contact with 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
Immediate action is required for any contact due to its skin irritation and acute toxicity properties. For skin contact, remove contaminated clothing and wash affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for at least 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact emergency services if serious exposure occurs.
How to dispose of 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one appropriately?
Disposal must comply with local and national hazardous waste regulations due to its multiple hazard classifications including aquatic toxicity. The compound should never be discharged to sewers, waterways, or soil given its Aquatic Acute 1 and Aquatic Chronic 1 classifications. Professional hazardous waste disposal services should handle the material, typically through high-temperature incineration or other approved destruction methods. All containers, even empty ones, must be treated as hazardous waste and disposed of accordingly through certified waste management companies.
How to transport 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
This compound is classified under ADR Class 9 (Miscellaneous dangerous substances), Packing Group III, indicating moderate transport hazard requirements. Packaging must meet UN specification standards for Class 9 materials and bear appropriate hazard labels and markings. Transportation documents must include proper shipping names, hazard class, and emergency response information. Drivers require appropriate training for dangerous goods transport, and vehicles must carry emergency equipment. Segregation from incompatible materials and temperature control may be necessary during transit.
Is 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one subject to specific regulations?
This compound is subject to multiple regulatory frameworks including REACH registration requirements for commercial use in the European Union. Under CLP regulation, it must be classified and labeled according to its hazard properties (Repr. 2, Acute Tox. 4, Skin Irrit. 2, Aquatic toxicity). It is not currently listed as a Substance of Very High Concern (SVHC). Companies must maintain safety data sheets, conduct exposure assessments, and implement appropriate risk management measures. Additional restrictions may apply for specific uses due to its reproductive toxicity classification.
Where to buy 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one in Europe?
OYSI serves as a reliable European distributor for this specialized chemical compound, offering professional-grade materials with complete documentation including certificates of analysis and safety data sheets. As an established chemical distributor, OYSI ensures compliance with European regulations including REACH and CLP requirements. Professional customers can access technical support and regulatory guidance for safe handling and application. Contact OYSI directly for availability, specifications, and regulatory compliance documentation to meet your specific research or industrial requirements.
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SDS Service
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Technical Consulting
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REACH Safety Data Sheet
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ADR Consulting for 5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
5-(3-butanoyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is a dangerous good. We support you with labeling, packaging, and transport documentation.
Data Sources
Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.