Benzenebutanol (HCID 76889)

名称と識別子

優先名称: Benzenebutanol
IUPAC: 4-phenylbutan-1-ol
現地名: 4-フェニル-1-ブタノール
英語名: 4-Phenylbutanol
分子式: C10H14O
分子量: 150.22

名称と別名

4-Phenyl-1-butanol4-Phenylbutan-1-ol3360-41-6Benzenebutanol4-PhenylbutanolPhenylbutyl alcohol1-Butanol, 4-phenyl-Q5ORZ1321GNSC-71383DTXSID3062994RefChem:916871DTXCID9038715

名称をさらに表示

4-フェニル-1-ブタノール4-フェニルブタン-1-オール4-フェニルブチルアルコールベンゼン-1-ブタノール4‐フェニル‐1‐ブタノール4-PHENYL BUTANOL4-Hexyl-1-butanol4-PHENYLBUTANOL-11-Phenyl-4-butanol4-PHENYL-1-BUSTANOL

222-128-84-Phenylbutyl Alcohol4-phenyl-butan-1-olMFCD000029714-Phenyl-n-butanol4-Phenyl butanol-155053-52-6phenbutanol

データベース識別子

CAS: 3360-41-6、55053-52-6
PubChem CID: 76889
DTXSID: DTXSID3062994
ChEMBL: CHEMBL5590376
UNII: Q5ORZ1321G
EC Number: 222-128-8
Nikkaji: J1.822H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 84.9

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

沸点: 140 · 140-142 °C14 mm Hg(lit.)
比重(密度): 0.984 g/mL · 0.984 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.521(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム
外見: 液体
酸解離定数(Pka): 15.13 · 15.13±0.10(Predicted)
色: 無色透明
臭い (Odor): 100 %で。薔薇 · 100.00%で。薔薇
においのタイプ: 花柄
BRN: 2042122 · 2042122
Henry's Law Constant: 6.7 · 6.7×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
InChI: 1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey: LDZLXQFDGRCELX-UHFFFAOYSA-N
SMILES: OCCCCc1ccccc1
LogP: 2.35 · 2.350
CAS データベース: 3360 · 3360-41-6(CAS DataBase Reference)
NISTの化学物質情報: Benzenebutanol(3360-41-6)
EPAの化学物質情報: Benzenebutanol (3360-41-6)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzenebutanol

Status: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26363

Benzenebutanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesAquatic Chronic 3 (33.3%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: 222-128-8
hs_code: 29062900
risk_code: 34
化審法: (3)-1034
消防法: 危-4-3-III
hazard_code: Xi,C
safety_code: 23-24/25-45-36/37/39-27-26
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzenebutanol: INACTIVE

応用分野

使用4-Phenyl-1-butanol is used as a reagent in the synthesis of substituted pyrrolidine-2-carboxylic acids which are used in the treatment of AT2 receptor function associated diseases.

一般的な説明4-Phenyl-1-butanol is oxidized by ceric ammonium nitrate in acetonitrile to afford 2-phenyltetrahydrofuran. It undergoes cyclization in presence of phosphoric acid at high temperature to yield tetralin.

調製方法 · 1 件

4-Phenylbutanol can be produced 1) from Phenylacetaldehyde and Acetaldehyde by condensation, followed by hydrogenation and reduction of the unsaturated aldehyde. 2) from Phenylethyl magnesiumbromide plus Ethylene oxide in a Grignard type reaction.