Description

1-Ethynyl-4-pentylbenzene (CAS No. 79887-10-8) is a high-purity aromatic alkyne compound with the molecular formula C₁₃H₁₆. This specialized chemical features a pentyl chain attached to a benzene ring, further functionalized with an ethynyl group, making it a valuable intermediate in organic synthesis and materials science. Its unique structure enables applications in cross-coupling reactions, polymer chemistry, and liquid crystal research. Suitable for laboratory and industrial use, this compound is rigorously tested for quality and consistency, ensuring optimal performance in advanced chemical processes. Available in various quantities with detailed technical specifications, including NMR, HPLC, and MS data upon request.

Properties

• CAS Number: 79887-10-8
• Complexity: 164
• IUPAC Name: 1-ethynyl-4-pentyl-benzene
• InChI: InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
• InChI Key: APGNXGIUUTWIRE-UHFFFAOYSA-N
• Exact Mass: 172.125200510
• Molecular Formula: C13H16
• Molecular Weight: 172.27
• SMILES: CCCCCC1=CC=C(C=C1)C#C
• Monoisotopic Mass: 172.125200510
• Synonyms: 1-Ethynyl-4-pentylbenzene, 79887-10-8, 4-Pentylphenylacetylene, DTXSID80379403, DTXCID90330429, 640-233-0, 4-n-Pentylphenylacetylene, MFCD00173884, Benzene, 1-ethynyl-4-pentyl-, 4-Amylphenylacetylene, 4-Ethynylpentylbenzene, 4-pentylphenyl acetylene, (4-pentylphenyl)acetylene, 4-n-pentyl phenylacetylene, P-ETHYNYLPENTYLBENZENE, SCHEMBL170113, SCHEMBL1109927, SCHEMBL3069349, CHEBI:189254, 1-Ethynyl-4-pentylbenzene, 97%, BCP21815, SBB088694, AKOS005146091, CS-W017589, AS-15116, SY046417, DB-009027, E0563, 4-n-Pentylphenylacetylene; 4-Pentylphenylacetylene; 1-ethynyl-4-pentyl-benzene; 1-Eth-1-ynyl-4-pentylbenzene

Application

1-Ethynyl-4-pentylbenzene is widely used as a building block in organic synthesis, particularly in Sonogashira coupling reactions to create conjugated polymers or small molecules. Its structural properties make it valuable in liquid crystal research, where it can serve as a mesogenic core or terminal alkyne modifier. Researchers also employ it in materials science for designing advanced organic electronic components.

Safety and Hazards

GHS Hazard Statements

• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (50%)
• Eye Irrit. 2 (50%)
• STOT SE 3 (50%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.