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 distinctive cyclohexyl structure and terminal alkene functionality. This specialty chemical compound features a molecular formula of C13H22O with a molecular weight of 194.31 g/mol. The molecule combines a substituted cyclohexyl ring system with a pentenone chain, creating unique structural characteristics that make it valuable for various industrial applications. The presence of both ketone and alkene functional groups provides multiple reactive sites for chemical transformations and synthesis pathways. From a safety perspective, 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is classified under the Aquatic Chronic 2 hazard category, indicating potential long-term environmental effects on aquatic organisms. The compound displays the GHS09 pictogram, emphasizing the need for proper environmental precautions during handling and disposal. Transportation regulations classify it under ADR Class 9, requiring appropriate packaging and documentation for shipment. The compound finds applications in fragrance and flavor chemistry, where its unique structural framework contributes to specific olfactory profiles. It serves as an intermediate in organic synthesis for developing more complex molecules and can be utilized in specialty chemical manufacturing processes. While structurally distinct from compounds like 4-[9-(4-amino-3-chlorophenyl)fluoren-9-yl]-2-chloroaniline or N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide, it shares the characteristic of being a specialized organic building block in chemical synthesis. Industrial users appreciate its reactivity profile and the versatility offered by its dual functional groups. The cyclohexyl substitution pattern provides steric considerations important for selective chemical reactions and product development. OYSI maintains reliable supply chains for 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one to support European industrial customers requiring this specialized chemical 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 chemical features a cyclohexyl ring substituted with two methyl groups and a pentenone chain, giving it a molecular weight of 194.31 g/mol. It belongs to the family of cyclic ketones and is classified as moderately hazardous to aquatic environments with chronic effects.

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 with a molecular weight of 194.31 g/mol. As an organic ketone compound, it likely exhibits limited water solubility due to its hydrophobic cyclohexyl structure, while being soluble in organic solvents. The presence of the ketone functional group and alkene chain influences its chemical reactivity and physical characteristics.

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 a fragrance ingredient and flavor compound in the chemical industry. Its ketone structure and molecular configuration make it suitable for applications in perfumery, cosmetics, and food flavoring formulations. The compound may also serve as an intermediate in organic synthesis for producing other specialty chemicals and aromatic compounds.

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 environmental release due to its aquatic chronic toxicity classification. Follow good laboratory practices and ensure proper training before handling.

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

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one should be stored in tightly sealed containers in a cool, dry, and well-ventilated area away from heat sources and incompatible materials. Keep containers upright and protected from direct sunlight. Due to its organic nature, store away from strong oxidizing agents and sources of ignition. Ensure secondary containment to prevent environmental contamination given its aquatic toxicity classification.

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

In case of skin contact with 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one, immediately wash the affected area with plenty of soap and water for at least 15 minutes. If eye contact occurs, rinse thoroughly with clean water for 15 minutes and seek medical attention. In case of inhalation, move to fresh air immediately. If ingestion occurs, do not induce vomiting and seek immediate medical advice while showing the safety data sheet.

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 according to local and national hazardous waste regulations due to its environmental impact classification. Contact licensed waste disposal companies for proper treatment and disposal. Do not discharge into drains, waterways, or soil due to its Aquatic Chronic 2 classification. Contaminated packaging should also be treated as hazardous waste and disposed of through authorized channels.

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 purposes. This classification requires appropriate packaging, labeling, and documentation according to ADR regulations. Use UN-approved packaging and ensure proper hazard markings during transport. Drivers must have appropriate training and documentation for transporting Class 9 dangerous goods within Europe.

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 registration requirements in Europe and must comply with CLP regulation for classification and labeling. It carries the GHS09 pictogram indicating environmental hazards and is classified as Aquatic Chronic 2. The substance is not listed as a SVHC (Substance of Very High Concern), but users must follow standard chemical safety protocols and environmental protection measures.

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 chemical products. OYSI provides reliable supply chains across Europe with proper documentation, safety data sheets, and regulatory compliance support. As professional chemical distributors, they ensure quality products meeting European standards and can provide technical support for industrial applications and safety requirements.

Data Sources

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