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

CAS: 23152-99-0 Cat. No.: E588290 Molecular Weight: 144.21 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759620
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759620
• Canonical Smiles: 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
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)C#C
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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