4-tert-Butylbenzyl alcohol (HCID 13416)

概要

P-tert-Butylbenzyl alcohol is an alkylbenzene.

名称と識別子

優先名称: 4-tert-Butylbenzyl alcohol
IUPAC: (4-tert-butylphenyl)methanol
現地名: 4-tert-ブチルベンジルアルコール
英語名: 4-TERT-BUTYLBENZYL ALCOHOL
分子式: C11H16O
分子量: 164.24

名称と別名

4-TERT-BUTYLBENZYL ALCOHOL877-65-6Benzenemethanol, 4-(1,1-dimethylethyl)-4(t-Butyl)benzylalcoholT4Q3YX9P4NDTXSID5061249RefChem:100516DTXCID6048595212-894-1FVEINXLJOJPHLH-UHFFFAOYSA-NInChI=1/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H(4-(tert-Butyl)phenyl)methanol

名称をさらに表示

4-tert-ブチルベンジルアルコールp-tert-ブチルベンジルアルコール4-(1,1-ジメチルエチル)ベンゼンメタノール4-tert-ブチルベンゼン-1-メタノール4-tert-ブチルベンゼンメタノール4-(TERT-ブチル)ベンジルアルコール4-tert-ブチルベンジルアルコール, 98%ButylbenzylalcoholRARECHEM AL BD 02694-teryt-ButylalcoholP-T-BUTYLBENZYL ALCOHOL4-t-butoxybenzyl alcohol4-Tert-butylbenzylalkoholm-tert-Butylbenzyl alcohol

(4-tert-Butylphenyl)methanol4-t-butylbenzyl alcoholp-tert-Butylbenzyl alcohol4-t-butylbenzylalcoholMFCD000046624-(1,1-Dimethylethyl)benzenemethanol4-(tert-butyl)benzyl alcoholEINECS 212-894-1

データベース識別子

CAS: 877-65-6
PubChem CID: 13416
DTXSID: DTXSID5061249
ChEBI: CHEBI:167335
UNII: T4Q3YX9P4N
EC Number: 212-894-1
Nikkaji: J149.821E

物性

構造計算による物性

XLogP: 2.9
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: 2
重原子数: 12
形式電荷: 0
複雑度: 126

物理化学的性質

沸点: 140 °C20 · 140 °C20 mm Hg(lit.)
比重(密度): 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.517(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 14.51 · 14.51±0.10(Predicted)
外見: clear liquid
色: Colorless to Light yellow
PH: 7 · 7 (H2O)
爆発限界(explosive limit): 1.1 · 1.1-9.5%(V)
水溶解度: アルコールに溶け、水に溶けない。
BRN: 1860665 · 1860665
InChI: 1S/C11H16O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChIKey: FVEINXLJOJPHLH-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(CO)cc1
LogP: 2.761 · 2.761 (est)
CAS データベース: 877 · 877-65-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzenemethanol, 4-(1,1-dimethylethyl)-(877-65-6)
EPAの化学物質情報: 4 · 4-(1,1-Dimethylethyl)benzenemethanol (877-65-6)

化学的性質

化学的特性clear colorless liquid

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzenemethanol, 4-(1,1-dimethylethyl)-

4-t-Butylbenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29062990
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzenemethanol, 4-(1,1-dimethylethyl)-: ACTIVE

応用分野 · 2 件

使用4-tert-Butylbenzyl alcohol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

一般的な説明4-tert-Butylbenzyl alcohol forms inclusion complex with β-cyclodextrin and crystal structure of complex has been studied. Selective oxidation of 4-tert-butylbenzyl alcohol by hypochlorite and phase transfer catalyst has been investigated in a membrane reactor.