2,2-dimethyl-4-phenylpentanenitrile

C13H17N

CAS75490-39-0
GHS07 Gefahrensymbol: Gesundheitsschädlich/Reizend – Ausrufezeichen
GHS09 Gefahrensymbol: Umweltgefährlich – Umwelt
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Identification

CAS Number
75490-39-0
EC Number
422-580-8
UN Number
3082
Index Number
608-038-00-5
PubChem CID
156605

Physical-chemical properties

Molecular Formula
C13H17N
Molar Mass
187.28 g/mol
IUPAC Name
2,2-dimethyl-4-phenylpentanenitrile

Chemical Identifiers

InChI
InChI=1S/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3
InChI Key
GWCCFAFCQHECBM-UHFFFAOYSA-N

Overview

2,2-dimethyl-4-phenylpentanenitrile (CAS 75490-39-0) is an aromatic nitrile compound with branched alkyl structure and moderate toxicity classification. This specialized organic compound belongs to the nitrile family, characterized by its distinctive cyano functional group (-CN) attached to a highly branched carbon framework. The molecular structure features a phenyl ring connected to a pentane chain with two methyl substituents at the alpha position relative to the nitrile group, creating a sterically hindered configuration that influences its chemical reactivity and physical properties. With a molecular weight of 187.28 g/mol and formula C13H17N, this compound exhibits typical aromatic nitrile characteristics while maintaining unique properties due to its specific substitution pattern. From a safety perspective, 2,2-dimethyl-4-phenylpentanenitrile carries an Acute Toxicity Category 4 classification and Aquatic Chronic Category 2 designation, requiring appropriate handling precautions and environmental considerations. The compound displays GHS07 and GHS09 pictograms with a "Warning" signal word, indicating moderate health hazards and aquatic environmental concerns. As a Class 9 substance under ADR regulations, it requires specific transport protocols for safe distribution. Industrial applications typically include use as a chemical intermediate in pharmaceutical synthesis, specialty polymer production, and as a building block for advanced organic compounds. The compound's structural similarity to substances like diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate makes it valuable in related synthetic pathways requiring aromatic nitrile functionality. OYSI maintains reliable supply chains for 2,2-dimethyl-4-phenylpentanenitrile, ensuring consistent availability for European industrial customers requiring this specialized chemical intermediate.

Safety & Classification

Warning
Classification:

Acute Tox. 4 *; Aquatic Chronic 2

HHazard Statements (H-Statements)

Describe the nature and severity of the hazard

H302

Harmful if swallowed.

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

Ingestion

Harmful

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 Number3082
ADR Class9
Packing GroupIII
Tunnel Code-
Proper Shipping Name2,2-Dimethyl-4-phenylpentannitril
Marine PollutantNo

Frequently Asked Questions

What is 2,2-dimethyl-4-phenylpentanenitrile?

2,2-dimethyl-4-phenylpentanenitrile is an organic nitrile compound with the molecular formula C13H17N and CAS number 75490-39-0. This chemical features a pentane chain with two methyl groups at position 2, a phenyl group at position 4, and a nitrile functional group. With a molecular weight of 187.28 g/mol, it belongs to the class of substituted nitriles and is classified as moderately hazardous with acute toxicity warnings and environmental concerns for aquatic life.

What are the physicochemical properties of 2,2-dimethyl-4-phenylpentanenitrile?

2,2-dimethyl-4-phenylpentanenitrile is an organic liquid compound at room temperature due to its molecular structure and weight of 187.28 g/mol. As a nitrile compound containing both aliphatic and aromatic components, it typically exhibits limited water solubility but good solubility in organic solvents. The presence of the phenyl group contributes to its stability, while the nitrile group provides characteristic chemical reactivity. Specific physical properties such as boiling point, density, and exact appearance may vary depending on purity and storage conditions.

What is 2,2-dimethyl-4-phenylpentanenitrile used for?

2,2-dimethyl-4-phenylpentanenitrile serves as an important intermediate in organic synthesis and pharmaceutical manufacturing. Its nitrile functional group makes it valuable for producing various derivatives through hydrolysis, reduction, or other chemical transformations. The compound is commonly used in the synthesis of complex organic molecules, particularly in the development of pharmaceuticals, agrochemicals, and specialty chemicals. Its unique structural features, combining aliphatic and aromatic components, make it suitable for creating compounds with specific biological or chemical properties.

How to handle 2,2-dimethyl-4-phenylpentanenitrile safely?

2,2-dimethyl-4-phenylpentanenitrile requires careful handling due to its Acute Tox. 4 classification and GHS07 warning pictogram. Essential personal protective equipment includes chemical-resistant gloves, safety goggles, and appropriate respiratory protection when necessary. Work should be conducted in well-ventilated areas or under fume hoods to minimize inhalation exposure. Avoid skin and eye contact, and ensure proper grounding when transferring the material. All personnel should be trained in handling procedures and emergency response measures before working with this substance.

How to store 2,2-dimethyl-4-phenylpentanenitrile correctly?

2,2-dimethyl-4-phenylpentanenitrile should be stored in tightly sealed containers in a cool, dry, well-ventilated area away from heat sources and incompatible materials. As a nitrile compound, keep it away from strong acids, bases, and oxidizing agents. Storage areas should be equipped with appropriate spill containment measures and maintained at stable temperatures to prevent degradation. Containers should be properly labeled with hazard information and stored according to local chemical storage regulations. Regular inspection of storage conditions and container integrity is recommended.

What to do in case of contact with 2,2-dimethyl-4-phenylpentanenitrile?

Immediate action is required upon contact with 2,2-dimethyl-4-phenylpentanenitrile due to its acute toxicity classification. For skin contact, remove contaminated clothing and wash the affected area thoroughly with soap and water for at least 15 minutes. In case of eye contact, flush immediately with clean water for 15-20 minutes and remove contact lenses if present. If inhaled, move the person to fresh air immediately. For ingestion, do not induce vomiting and seek immediate medical attention. Always consult a physician in case of exposure and provide the safety data sheet.

How to dispose of 2,2-dimethyl-4-phenylpentanenitrile properly?

2,2-dimethyl-4-phenylpentanenitrile disposal must comply with local and national waste regulations due to its toxicity and environmental impact classification (Aquatic Chronic 2). The compound should never be disposed of down drains or in regular waste streams. Disposal should be conducted through licensed hazardous waste contractors who can ensure proper treatment or destruction. Small quantities may require neutralization or other pre-treatment before disposal. Always consult local environmental authorities and waste management regulations, and maintain proper documentation of disposal activities as required by law.

How to transport 2,2-dimethyl-4-phenylpentanenitrile?

2,2-dimethyl-4-phenylpentanenitrile 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 international dangerous goods regulations. Packages must bear proper shipping names, UN numbers, and hazard labels including GHS07 and GHS09 pictograms. Transportation should be conducted by certified carriers familiar with hazardous materials handling. Proper shipping papers and emergency response information must accompany shipments, and vehicles should carry appropriate spill response equipment.

Is 2,2-dimethyl-4-phenylpentanenitrile subject to specific regulations?

2,2-dimethyl-4-phenylpentanenitrile is subject to various chemical regulations including REACH registration requirements in Europe and CLP classification obligations. The compound is not currently listed as a Substance of Very High Concern (SVHC), but its Acute Tox. 4 and Aquatic Chronic 2 classifications require compliance with hazard communication standards. Users must maintain safety data sheets, implement appropriate risk management measures, and ensure proper worker training. Import/export may require additional documentation, and some applications might be subject to specific industry regulations or restrictions depending on end-use.

Where to buy 2,2-dimethyl-4-phenylpentanenitrile in Europe?

2,2-dimethyl-4-phenylpentanenitrile is available through OYSI, a trusted European distributor of specialty chemicals and intermediates. As an established supplier in the European market, OYSI provides reliable access to this compound with proper documentation including certificates of analysis and safety data sheets. The company ensures compliance with European regulations including REACH and CLP requirements. For procurement inquiries, technical support, or specific grade requirements, customers can contact OYSI directly through their European distribution network to discuss availability and delivery options.

Data Sources

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