1-Ethynyl-4-pentylbenzene - ≥97% , CAS No.79887-10-8

CAS: 79887-10-8 Cat. No.: E115543 Fórmula: CH₃(CH₂)₄C₆H₄C≡CH Peso molecular: 172.27 Número EC: 640-233-0

GRADE & PURITY ≥97%

Synonyms

AKOS005146091 | 4-Ethynylpentylbenzene | FT-0641736 | 1-Eth-1-ynyl-4-pentylbenzene | BCP21815 | CHEBI:189254 | (4-pentylphenyl)acetylene | AS-15116 | P-ETHYNYLPENTYLBENZENE | 4-n-Pentylphenylacetylene | 1-Ethynyl-4-pentylbenzene | 4-Amylphenylacetylene |

Storage

Room temperature

Shipped In

Normal

Descripción general

Application

4-n-Pentylphenylacetylene is used as a pharmaceutical intermediate.        

Specifications

Sinónimos

AKOS005146091 | 4-Ethynylpentylbenzene | FT-0641736 | 1-Eth-1-ynyl-4-pentylbenzene | BCP21815 | CHEBI:189254 | (4-pentylphenyl)acetylene | AS-15116 | P-ETHYNYLPENTYLBENZENE | 4-n-Pentylphenylacetylene | 1-Ethynyl-4-pentylbenzene | 4-Amylphenylacetylene |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488193628

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193628

Sonrisas canónicas

CCCCCC1=CC=C(C=C1)C#C

IUPAC Name

1-ethynyl-4-pentylbenzene

InChIKey

APGNXGIUUTWIRE-UHFFFAOYSA-N

INCHI

1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3

Isómeros SMILES

CCCCCC1=CC=C(C=C1)C#C

WGK Alemania

3

Peso molecular

172.27

Reaxy-Rn

3538305

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3538305&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Aromatic hydrocarbon - Acetylide - Unsaturated hydrocarbon - Acetylene - Hydrocarbon - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Índice de refracción: 1.523
• Punto de inflamación (°F): 217.4 °F
• Punto de inflamación (°C): 103 °C
• Punto de ebullición (°C): 172°C
• Peso molecular: 172.270 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 172.125 Da
• Monoisotopic Mass: 172.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• 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.

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 79887-10-8, the molecular formula is C13H16, and the molecular weight is 172.27 g/mol. InChIKey APGNXGIUUTWIRE-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.