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

개요

a metabolite of butylated hydroxyanisole ; structure given in first source

이름 및 식별자

우선 이름: tert-Butyl-1,4-benzoquinone
IUPAC: 2-tert-butylcyclohexa-2,5-diene-1,4-dione
영어명: 2-tert-Butyl-1,4-benzoquinone
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 287

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 54 · 54-58 °C(lit.)
끓는 점: 227.8 · 227.8±15.0 °C(Predicted)
밀도: 1.092 · 1.092±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 에 용해됨클로로포름, 메탄올 (약간 용해됨)
물리적 상태: 고체
색상: 진한 노란색
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
NIST: 2 · 2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-(3602-55-9)

화학적 성질

Yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

안전 데이터

wgk: 3
rtecs: DK3790000
HS 번호: 29146990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
기존화학 물질: KE-04216
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-tert-Butyl-1,4-benzoquinone may be used in the synthesis of azatrioxa[8]circulene.

일반 설명2-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).