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 organic nitrile compound with branched alkyl structure and phenyl substitution. This specialized nitrile derivative represents an important class of organic intermediates widely utilized in pharmaceutical and fine chemical synthesis. With its molecular formula C13H17N and molecular weight of 187.28 g/mol, this compound features a distinctive structural arrangement combining a nitrile functional group with both dimethyl branching and phenyl substitution on the pentane backbone. The presence of the phenyl ring contributes to its aromatic characteristics, while the geminal dimethyl groups at the alpha position provide steric hindrance that can influence reaction selectivity. From a safety perspective, 2,2-dimethyl-4-phenylpentanenitrile is classified under GHS as Acute Tox. 4 and Aquatic Chronic 2, requiring appropriate handling precautions indicated by the Warning signal word and corresponding GHS07 and GHS09 pictograms. The compound falls under ADR Class 9 for transportation purposes, necessitating compliance with miscellaneous dangerous goods regulations during shipping and storage. Industrial applications for this nitrile compound primarily center around pharmaceutical intermediate synthesis, specialty polymer production, and fine chemical manufacturing processes. The compound's structural features make it particularly valuable in synthetic pathways requiring controlled steric environments. Related compounds in similar applications include diethyl 2-[(4-ethoxyanilino)methylidene]propanedioate, which shares synthetic utility in pharmaceutical intermediates, and 4-(4,4-dimethyl-3-oxopyrazolidin-1-yl)benzoic acid, another specialized aromatic building block. OYSI maintains reliable supply chains for 2,2-dimethyl-4-phenylpentanenitrile to support European industrial customers requiring consistent quality and technical support for their specialized chemical applications.

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 phenyl group attached to a branched pentane chain with two methyl substituents and a terminal nitrile functional group. With a molecular weight of 187.28 g/mol, it belongs to the class of aromatic nitriles and is classified as having moderate acute toxicity and chronic aquatic toxicity properties.

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

2,2-dimethyl-4-phenylpentanenitrile is a nitrile compound that typically exists as a liquid at room temperature due to its molecular structure and weight of 187.28 g/mol. The presence of the phenyl ring and branched aliphatic chain suggests it has moderate polarity and limited water solubility. Like most nitriles, it likely has a characteristic odor and exhibits stability under normal conditions, though specific physical parameters may vary depending on purity and environmental 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. This nitrile compound is commonly used in the production of specialty chemicals, active pharmaceutical ingredients, and fine chemical intermediates. Its unique molecular structure makes it valuable for creating complex organic molecules through various chemical transformations including reduction, hydrolysis, and cyclization reactions in research and industrial applications.

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 Warning signal word. Personnel must wear appropriate personal protective equipment including chemical-resistant gloves, safety goggles, and protective clothing. Work should be conducted in well-ventilated areas or under fume extraction systems. Avoid skin contact, inhalation, and ingestion. Emergency procedures should be readily available, and personnel should be trained in safe handling practices for toxic chemicals.

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. Given its nitrile functional group, avoid contact with strong acids, bases, and oxidizing agents. Storage areas should be equipped with appropriate containment measures and emergency response equipment. Containers must be properly labeled with GHS07 and GHS09 pictograms and kept away from water sources due to its Aquatic Chronic 2 classification.

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 rinse affected area with plenty of water for at least 15 minutes. If inhaled, move person to fresh air immediately. For eye contact, flush thoroughly with water. If ingested, do not induce vomiting and seek immediate medical attention. Always consult the safety data sheet and contact poison control or medical professionals for specific guidance.

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

2,2-dimethyl-4-phenylpentanenitrile must be disposed of according to local and national hazardous waste regulations due to its toxicity and environmental impact classifications. The substance cannot be disposed of in regular waste streams or poured down drains due to its Aquatic Chronic 2 classification. Contact licensed hazardous waste disposal companies for proper collection and treatment. Empty containers should also be treated as hazardous waste and disposed of through appropriate channels.

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

2,2-dimethyl-4-phenylpentanenitrile is classified under ADR Class 9 (Miscellaneous dangerous substances), Packing Group III for transportation purposes. This classification requires specific packaging, labeling, and documentation for road transport within Europe. Packages must bear appropriate hazard labels and markings, and transport documents must include proper shipping names and emergency response information. Only authorized carriers trained in dangerous goods transport should handle shipments of this material.

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

2,2-dimethyl-4-phenylpentanenitrile is subject to various European chemical regulations including REACH registration requirements and CLP classification obligations. It is not currently identified as a Substance of Very High Concern (SVHC) under REACH. However, its Acute Tox. 4 and Aquatic Chronic 2 classifications require compliance with specific labeling, safety data sheet provisions, and handling requirements. Users must ensure proper risk assessment and implementation of appropriate risk management measures.

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

2,2-dimethyl-4-phenylpentanenitrile is available through OYSI, a specialized European distributor of technical chemicals and pharmaceutical intermediates. OYSI provides this compound with full regulatory compliance including proper CLP labeling, safety data sheets, and REACH documentation. As a professional chemical distributor, OYSI ensures quality products suitable for research, development, and industrial applications while maintaining strict safety and regulatory standards throughout the European market.

Data Sources

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