Hexyl 2-cyanoacetate - ≥97% , CAS No.13361-53-0

CAS: 13361-53-0 Cat. No.: H693836 Fórmula: C₉H₁₅NO₂ Peso molecular: 169.22 Número EC: 236-426-0 PubChem CID: 25920

GRADE & PURITY ≥97%

Synonyms

hexyl cyanoacetate | Cyanoacetic acid hexyl ester | n-Hexyl cyanoacetate

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

hexyl cyanoacetate | Cyanoacetic acid hexyl ester | n-Hexyl cyanoacetate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

Normal

Pureza

≥97%

Propiedades del producto

ALogP

2.3

Nombres e identificadores

Sonrisas canónicas

CCCCCCOC(=O)CC#N

IUPAC Name

hexyl 2-cyanoacetate

InChIKey

PWKKBTPSCGLYBR-UHFFFAOYSA-N

INCHI

1S/C9H15NO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-6,8H2,1H3

Isómeros SMILES

CCCCCCOC(=O)CC#N

PubChem CID

25920

Peso molecular

169.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 169.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 169.11 Da
• Monoisotopic Mass: 169.11 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13361-53-0, the molecular formula is C9H15NO2, and the molecular weight is 169.22 g/mol. InChIKey PWKKBTPSCGLYBR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.