1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

C13H22O

CAS56973-87-6
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt

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Identification

CAS Number
56973-87-6
EC Number
422-330-8
UN Number
3082
Index Number
606-086-00-1
PubChem CID
6453423

Physical-chemical properties

Molecular Formula
C13H22O
Molar Mass
194.31 g/mol
IUPAC Name
1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

Chemical Identifiers

InChI
InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3
InChI Key
OHYNEUHOSWPWLZ-UHFFFAOYSA-N

Overview

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one (CAS 56973-87-6) is an organic ketone compound with a cyclic structure and terminal alkene functionality. This specialized organic compound belongs to the family of substituted cyclohexyl ketones, featuring a unique molecular architecture that combines a dimethyl-substituted cyclohexyl ring with a pentenone chain. With the molecular formula C13H22O and a molecular weight of 194.31 g/mol, this substance exhibits distinctive chemical properties that make it valuable for various industrial applications. The compound's structure incorporates both saturated and unsaturated components, with the 3,3-dimethylcyclohexyl group providing steric bulk and the pent-4-en-1-one moiety offering reactive sites for further chemical transformations. This structural combination is somewhat analogous to other complex organic molecules like N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide, which also features bulky substituents and reactive functional groups. From a safety perspective, 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is classified as Aquatic Chronic 2 under GHS regulations, indicating potential long-term effects on aquatic environments. The compound carries the GHS09 pictogram and falls under ADR Class 9 for transportation purposes, requiring appropriate handling protocols to minimize environmental impact. Industrial applications typically include use as an intermediate in organic synthesis, particularly in the production of specialty chemicals and advanced materials. The compound's dual functionality makes it suitable for polymer chemistry applications and as a building block for more complex molecular structures. Its ketone and alkene groups provide versatility in chemical modifications and cross-linking reactions. OYSI maintains reliable supply chains for 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one to support European industrial customers requiring this specialized organic intermediate.

Safety & Classification

Classification:

Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H411

Toxic to aquatic life with long lasting effects.

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

Transport (ADR)

UN Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name1-(3,3-Dimethylcyclohexyl)pent-4-en-1-on
Marine PollutantNo

Frequently Asked Questions

What is 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is an organic ketone compound with the molecular formula C13H22O and CAS number 56973-87-6. This substance features a cyclohexyl ring with two methyl substituents connected to a pentenone chain. With a molecular weight of 194.31 g/mol, it belongs to the class of aliphatic-aromatic ketones and is primarily used in industrial chemical applications.

What are the physicochemical properties of 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is typically a liquid at room temperature due to its ketone structure and molecular weight of 194.31 g/mol. The compound contains both hydrophobic cyclohexyl and alkenyl groups, making it likely lipophilic with limited water solubility. Its chemical stability is generally good under normal conditions, though the presence of the ketone group and alkene functionality may require protection from strong oxidizing agents.

What is 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one used for?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is primarily used as an intermediate in organic synthesis and chemical manufacturing processes. Its ketone and alkene functional groups make it valuable for various chemical transformations including condensation reactions, reductions, and polymer chemistry applications. The compound may also serve as a building block in the production of specialty chemicals, pharmaceuticals, or advanced materials requiring specific structural features.

How to handle 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one safely?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one should be handled with standard laboratory safety equipment including chemical-resistant gloves, safety glasses, and protective clothing. Work in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid contact with skin and eyes, and prevent release into the environment due to its Aquatic Chronic 2 classification. Keep away from ignition sources and incompatible materials during handling operations.

How to store 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one correctly?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. Due to its Aquatic Chronic 2 classification, implement secondary containment measures to prevent environmental release. Store away from strong oxidizing agents that could react with the ketone or alkene groups. Maintain appropriate inventory management and regular container inspections.

What to do in case of contact with 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one?

Skin contact with 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one requires immediate removal of contaminated clothing and thorough washing with soap and water for at least 15 minutes. For eye contact, flush immediately with clean water for 15 minutes while holding eyelids open. If inhaled, move to fresh air immediately. Seek medical attention if irritation persists or if large amounts were involved. Do not induce vomiting if accidentally ingested.

How to dispose of 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one appropriately?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one must be disposed of through authorized waste management facilities specializing in organic chemical waste. Due to its Aquatic Chronic 2 classification, it cannot be discharged into sewers or waterways. Contact licensed hazardous waste contractors for proper collection and treatment. Small laboratory quantities may be suitable for solvent recovery programs, while larger amounts require specialized incineration or chemical treatment methods according to local regulations.

How to transport 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is classified as ADR Class 9 (Miscellaneous dangerous goods), Packing Group III for transportation. This classification requires appropriate packaging, labeling with GHS09 pictogram, and documentation according to dangerous goods regulations. Use UN-approved containers and ensure proper segregation during transport. Drivers must have appropriate dangerous goods training, and emergency response information must accompany shipments throughout the transportation process.

Is 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one subject to specific regulations?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is subject to REACH regulation in Europe and requires appropriate registration for commercial use. The substance is classified under CLP regulation with Aquatic Chronic 2 hazard class and GHS09 pictogram requirements. It is not currently listed as an SVHC (Substance of Very High Concern). Users must comply with occupational exposure limits, environmental discharge restrictions, and proper safety data sheet distribution throughout the supply chain.

Where to buy 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one in Europe?

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is available through OYSI, a specialized European distributor of technical chemicals and intermediates. OYSI provides this compound to industrial customers, research institutions, and chemical manufacturers across Europe. As a professional chemical distributor, OYSI ensures proper packaging, documentation, and regulatory compliance for all shipments. Contact OYSI directly for availability, technical specifications, and pricing information for your specific application requirements.

Data Sources

Classification per CLP Regulation (EC) No 1272/2008. Data from ECHA and PubChem.