tert-Butyl-1,4-benzoquinone (HCID 19211)

概要

a metabolite of butylated hydroxyanisole ; structure given in first source

名称と識別子

優先名称: tert-Butyl-1,4-benzoquinone
IUPAC: 2-tert-butylcyclohexa-2,5-diene-1,4-dione
現地名: 2-tert-ブチル-1,4-ベンゾキノン
英語名: 2-tert-Butyl-1,4-benzoquinone
分子式: C10H12O2
分子量: 164.2

名称と別名

2-tert-Butyl-1,4-benzoquinone3602-55-9tert-Butylquinonetert-Butyl-1,4-benzoquinone2-tert-Butyl-4-quinone2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-2-(1,1-Dimethylethyl)-2,5-cyclohexadiene-1,4-dioneF18QT8490SNSC-124503DTXSID701895932-t-BQ2-tert-butyl-4-benzoquinone

名称をさらに表示

2-tert-ブチル-1,4-ベンゾキノンtert-ブチルキノン2-tert-ブチル-p-ベンゾキノン2-tert-ブチル-p-キノン2-(1,1-ジメチルエチル)-2,5-シクロヘキサジエン-1,4-ジオン2-tert-ブチル-2,5-シクロヘキサジエン-1,4-ジオン2-(1,1-ジメチルエチル)-1,4-ベンゾキノン2-t-ブチル-p-ベンゾキノンブチル-P-キノン, 2-TERT-5-tert-ブチル-p-ベンゾキノン2-tert-ブチルシクロヘキサ-2,5-ジエン-1,4-ジオンTBQ2-TERT-BUTYLQUINONEtert-butylbenzoquinone2-TERT-BUTYL-1,4-QUINONETERT.-BUTYL-PARA-QUINONEBUTYL-P-QUINONE, 2-TERT-2-TERT-BUTYL-PARA-QUINONE

2-tert-butyl(1,4)para-quinoneRefChem:483640DTXCID30112084222-757-82-tert-Butyl-p-benzoquinone2-tert-butylcyclohexa-2,5-diene-1,4-dione2-tert-Butyl-p-quinonetert-Butyl-p-benzoquinone

データベース識別子

CAS: 3602-55-9
PubChem CID: 19211
DTXSID: DTXSID70189593
ChEMBL: CHEMBL2252966
UNII: F18QT8490S
EC Number: 222-757-8
Nikkaji: J60.236A

物性

構造計算による物性

XLogP: 2
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 287

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 54 · 54-58 °C(lit.)
沸点: 227.8 · 227.8±15.0 °C(Predicted)
比重(密度): 1.092 · 1.092±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール（微量）
外見: 個体
色: ダークイエロー
InChI: InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3
InChIKey: NCCTVAJNFXYWTM-UHFFFAOYSA-N
SMILES: C1(=O)C=CC(=O)C=C1C(C)(C)C
CAS データベース: 3602 · 3602-55-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-(3602-55-9)

化学的性質

化学的特性Yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (24.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 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: 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-

2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationEvaluation - Butylated hydroxyanisole and related antioxidants

Hazard Classes and CategoriesAcute Tox. 3 (24.1%)

安全データ

wgk: 3
rtecs: DK3790000
hs_code: 29146990
risk_code: 36/37/38
化審法: (3)-1003
hazard_code: Xi
safety_code: 26-36
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 · 2 件

使用2-tert-Butyl-1,4-benzoquinone may be used in the synthesis of azatrioxa[8]circulene.

一般的な説明2-tert-Butyl-1,4-benzoquinone (TBQ, TBBQ, tBQ, BuBQ, BQ , tert-butyl-p-quinone) is a 1,4-benzoquinone derivative. It is a major metabolite of the food additive, butylated hydroxyanisole (BHA). TBQ is reported to be strongly cytotoxic in human monocytic leukemia U937 cells. TBQ is an oxidation product of 2-tert-butylhydroquinone (TBHQ). Studies confirm that TBQ induces apoptosis and cell proliferation inhibition in chronic myelogenous leukemia (CML) cells. Its binding interactions with lysozyme has been examined and found to be intermediate between BHA and TBHQ. It has been reported to be synthesized by the titanium superoxide catalyzed oxidation of 2-tert-butylphenol using aq. 30% H2O2. TBQ is one of the main neoformed compounds from TBHQ decomposition in PLA-TBHQ film (Poly lactic acid).