2,4-ditert-butylcyclohexan-1-one

C14H26O

CAS13019-04-0
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
13019-04-0
EC Number
405-340-7
UN Number
3077
Index Number
606-043-00-7
PubChem CID
114442

Physical-chemical properties

Molecular Formula
C14H26O
Molar Mass
210.36 g/mol
IUPAC Name
2,4-ditert-butylcyclohexan-1-one

Chemical Identifiers

InChI
InChI=1S/C14H26O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h10-11H,7-9H2,1-6H3
InChI Key
NYOHMJCUHOBGBN-UHFFFAOYSA-N

Overview

2,4-ditert-butylcyclohexan-1-one (CAS 13019-04-0) is a cyclic ketone compound featuring two bulky tert-butyl substituents that influence its chemical reactivity and physical properties. This specialized organic compound belongs to the family of substituted cyclohexanones, characterized by its molecular formula C14H26O and molecular weight of 210.36 g/mol. The presence of two tert-butyl groups at the 2 and 4 positions creates significant steric hindrance around the ketone functionality, affecting both its reactivity profile and stability characteristics. This structural arrangement makes it distinct from simpler cyclohexanone derivatives and related compounds such as 3,3-bis(methoxymethyl)-2,6-dimethylheptane, which features different substitution patterns and functional groups. From a safety perspective, 2,4-ditert-butylcyclohexan-1-one is classified as a skin irritant (Skin Irrit. 2) and presents chronic aquatic toxicity concerns (Aquatic Chronic 2). The compound requires careful handling procedures and appropriate personal protective equipment during industrial processing. Its classification under ADR Class 9 indicates it falls under miscellaneous dangerous goods for transport purposes, necessitating proper packaging and documentation for shipping. The compound finds applications in specialty chemical synthesis, particularly as an intermediate in the production of fragrances and flavor compounds where its unique structural features contribute to specific olfactory properties. It also serves as a building block in pharmaceutical intermediates and advanced materials chemistry, where the steric bulk of the tert-butyl groups can be advantageous for controlling molecular interactions. OYSI maintains reliable supply chains for 2,4-ditert-butylcyclohexan-1-one to support European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

Skin Irrit. 2; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H315

Causes skin irritation.

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

Skin Contact

Irritant

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:

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 Number3077
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2,4-Di-tert-butylcyclohexanon
Marine PollutantNo

Frequently Asked Questions

What is 2,4-ditert-butylcyclohexan-1-one?

2,4-ditert-butylcyclohexan-1-one is an organic ketone compound with the molecular formula C14H26O and CAS number 13019-04-0. This cyclic ketone features two tert-butyl groups attached to a cyclohexanone ring structure, giving it a molecular weight of 210.36 g/mol. The compound is classified as a skin irritant and poses chronic aquatic toxicity risks, requiring careful handling in industrial applications.

What are the physicochemical properties of 2,4-ditert-butylcyclohexan-1-one?

2,4-ditert-butylcyclohexan-1-one is a ketone compound with the molecular formula C14H26O and a molecular weight of 210.36 g/mol. As a substituted cyclohexanone, it typically exists as a liquid or solid at room temperature depending on purity and conditions. The presence of two bulky tert-butyl groups significantly influences its physical properties, including solubility characteristics and volatility compared to unsubstituted cyclohexanone.

What is 2,4-ditert-butylcyclohexan-1-one used for?

2,4-ditert-butylcyclohexan-1-one serves as an important intermediate in organic synthesis and chemical manufacturing processes. Its ketone functionality and sterically hindered structure make it valuable in pharmaceutical synthesis, fine chemical production, and as a building block for more complex organic molecules. The compound may also find applications in specialty chemical formulations where its unique structural properties are advantageous.

How to handle 2,4-ditert-butylcyclohexan-1-one safely?

2,4-ditert-butylcyclohexan-1-one requires careful handling due to its skin irritant properties (Skin Irrit. 2 classification). Workers must wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Ensure adequate ventilation in work areas and avoid direct skin and eye contact. Follow the GHS07 pictogram warnings and implement proper hygiene measures including thorough handwashing after handling.

How to store 2,4-ditert-butylcyclohexan-1-one correctly?

2,4-ditert-butylcyclohexan-1-one should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from sources of ignition and incompatible materials. Keep containers properly labeled and ensure storage areas are equipped with appropriate spill containment measures. Due to its aquatic toxicity classification, prevent environmental release and store away from water sources and drainage systems. Follow local regulations for chemical storage.

What to do in case of contact with 2,4-ditert-butylcyclohexan-1-one?

2,4-ditert-butylcyclohexan-1-one contact requires immediate action due to its skin irritant properties. For skin contact, immediately remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, rinse immediately with clean water for 15 minutes and seek medical attention. If inhaled, move to fresh air immediately. Seek medical advice if irritation persists or develops.

How to dispose of 2,4-ditert-butylcyclohexan-1-one properly?

2,4-ditert-butylcyclohexan-1-one disposal must comply with local and national waste regulations due to its environmental hazard classification (Aquatic Chronic 2). The compound should be disposed of through licensed chemical waste contractors and never released into waterways or sewers. Incineration at authorized facilities may be appropriate depending on local regulations. Always consult with waste management specialists and follow applicable environmental protection guidelines.

How to transport 2,4-ditert-butylcyclohexan-1-one?

2,4-ditert-butylcyclohexan-1-one is classified as ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation purposes. This classification requires appropriate packaging, labeling, and documentation according to dangerous goods regulations. Transport must comply with ADR requirements including proper packaging specifications, hazard labels, and transport documentation. Only trained personnel should handle the transportation of this chemical substance.

Is 2,4-ditert-butylcyclohexan-1-one subject to specific regulations?

2,4-ditert-butylcyclohexan-1-one is subject to various chemical regulations including REACH registration requirements in Europe and CLP classification obligations. The compound is classified under GHS with Warning signal word and requires appropriate hazard communication through Safety Data Sheets. It is not currently listed as an SVHC (Substance of Very High Concern), but users must comply with standard chemical safety and environmental protection regulations.

Where to buy 2,4-ditert-butylcyclohexan-1-one in Europe?

2,4-ditert-butylcyclohexan-1-one is available through OYSI, a European distributor specializing in technical chemical products. OYSI provides reliable supply chain solutions for industrial and research applications throughout Europe. As a professional chemical distributor, OYSI ensures proper handling, documentation, and regulatory compliance for this specialty chemical compound. Contact OYSI directly for availability, specifications, and delivery options to your location.

Data Sources

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