tert-Butyl-1,4-benzoquinone
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기본 정보
- CAS
3602-55-9- 표준 SMILES
CC(C)(C)C1=CC(=O)C=CC1=O- InChIKey
NCCTVAJNFXYWTM-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
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 물성보충 중
- XLogP
- 2
- 극성 표면적
- 34.1 Ų
- 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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).
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