1-Ethynyl-4-isopropylbenzene - ≥97% , CAS No.23152-99-0

CAS: 23152-99-0 Cat. No.: E588290 Fórmula: C₁₁H₁₂ Peso molecular: 144.21 Número EC: 676-225-9

GRADE & PURITY ≥97%

Synonyms

4-(1-methylethyl)phenylethyne | benzene, 1-ethynyl-4-(1-methylethyl)- | FT-0638302 | InChI=1/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H | 4-isopropylphenylacetylene | A4897 | 4'-isopropylphenyl acetylene, AldrichCPR | 4'-Isopropylphenyl acetylene | 1

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

4-(1-methylethyl)phenylethyne | benzene, 1-ethynyl-4-(1-methylethyl)- | FT-0638302 | InChI=1/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H | 4-isopropylphenylacetylene | A4897 | 4'-isopropylphenyl acetylene, AldrichCPR | 4'-Isopropylphenyl acetylene | 1

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

504759620

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759620

Sonrisas canónicas

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

IUPAC Name

1-ethynyl-4-propan-2-ylbenzene

InChIKey

CODCGGILXPHCLE-UHFFFAOYSA-N

INCHI

1S/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H3

Isómeros SMILES

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

Peso molecular

144.21

Reaxy-Rn

2237229

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2237229&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Aromatic hydrocarbons Acetylides Acetylenes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Benzenoid - 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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 144.210 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 144.094 Da
• Monoisotopic Mass: 144.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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