1-フェニル-1-ヘキシン

1-Phenyl-1-hexyne

HCID 136908CAS 1129-65-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCC#Cc1ccccc1
InChIKey: VBRLZTLFLNZEPZ-UHFFFAOYSA-N
分子式: C12H14
平均分子量: 158.24 g/mol
単同位体質量: 158.10955045

名称と識別子

優先名称: 1-Phenyl-1-hexyne
IUPAC: hex-1-ynylbenzene
現地名: 1-フェニル-1-ヘキシン
英語名: 1-Phenyl-1-hexyne
分子式: C12H14
分子量: 158.24

名称と別名

1-Phenyl-1-hexyne1-Hexyn-1-ylbenzene1HexynylbenzeneBenzene, 1hexynylnButyl phenyl acetyleneRefChem:435499627-845-31129-65-3hex-1-ynylbenzene1-Hexynylbenzenehex-1-yn-1-ylbenzeneBenzene, 1-hexynyl-

名称をさらに表示

1-フェニル-1-ヘキシン(1-ヘキシニル)ベンゼン1-ブチル-2-フェニルアセチレン1-ヘキシニルベンゼン(ヘキサ-1-イン-1-イル)ベンゼンbenzene,1-hexynyl-1-hexyne,1-phenyl-TIMTEC-BB SBB008962

1-Hexyne, 1-phenyl-(hex-1-yn-1-yl)benzene1-Butyl-2-phenylacetyleneMFCD00039969Butylphenylacetylenebutyl phenylacetylenehex-1-ynyl-benzene1-Hexynylbenzene #

データベース識別子

CAS: 1129-65-3
PubChem CID: 136908
DTXSID: DTXSID50150206
EC Number: 627-845-3
Nikkaji: J129.273K

物性

構造計算による物性

XLogP: 4.2
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 161

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Hydrocarbons

SpringerMaterials PropertiesChemical shift

Physical DescriptionSolid; [Sigma-Aldrich MSDS] Colorless to yellow liquid; [Alfa Aesar MSDS]

物理化学的性質

沸点: 229 · 229-232 °C(lit.)
比重(密度): 0.9 g/mL · 0.9 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.5349(lit.)
闪点: 208 °F · 208 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Light yellow to Light orange
InChI: 1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4H2,1H3
InChIKey: VBRLZTLFLNZEPZ-UHFFFAOYSA-N
SMILES: CCCCC#Cc1ccccc1
CAS データベース: 1129 · 1129-65-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See Phenylacetylene.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2905.19.9090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-27-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明1-Phenyl-1-hexyne is an alkyne. Stereoselective hydrogenation of 1-phenyl-1-hexyne at 298K and atmospheric pressure of H2 over Pd catalysts supported on mesostructured silica is reported. Polymerization of 1-phenyl-1-hexyne by pentahalides of niobium and tanatalum has been reported. Electrolytically induced, base-catalyzed isomerization of 1-phenyl-1-hexyne to 1-phenyl-1, 2-hexadiene in dimethylformamide containing tetra-n-butylammonium perchlorate using glassy carbon rotating ring-disk electrode has been reported.

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