CAS 2455-14-3 3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone (HCID 225283)

部分構造検索類似構造を探す

基本情報

CAS: 2455-14-3
標準SMILES: CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O
InChIKey: GQIGHOCYKUBBOE-UHFFFAOYSA-N
分子式: C28H40O2
平均分子量: 408.6 g/mol
単同位体質量: 408.30283051

概要

3,5,3',5'-Tetra-tert-butyldiphenoquinone is a sesquiterpenoid.

名称と識別子

優先名称: 3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinone
IUPAC: 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
現地名: 3,3',5,5'-テトラ-tert-ブチル-4,4'-ジフェノキノン
英語名: 3,3',5,5'-Tetra-tert-butyldiphenoquinone
分子式: C28H40O2
分子量: 408.62

名称と別名

3,3',5,5'-Tetra-tert-butyl-4,4'-dibenzoquinoneRefChem:4848512455-14-33,3',5,5'-Tetra-tert-butyldiphenoquinone3,3',5,5'-Tetra-tert-butyl-4,4'-diphenoquinone3,3',5,5'-Tetra-tert-butyl-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraene-4,4'-dioneTETRA-TERT-BUTYLDIPHENOQUINONEMFCD000517982,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one2,5-Cyclohexadien-1-one, 4-[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-[Bi-2,5-cyclohexadien-1-ylidene]-4,4'-dione, 3,3',5,5'-tetra-tert-butyl-NSC-14478

名称をさらに表示

3,3',5,5'-テトラ-tert-ブチル-4,4'-ジフェノキノン3,3',5,5'-テトラ-tert-ブチル-Δ1,1'-ビ[シクロヘキサ-2,5-ジエン]-4,4'-ジオン4-(3,5-ジ-tert-ブチル-4-オキソ-2,5-シクロヘキサジエン-1-イリデン)-2,6-ジ-tert-ブチル-2,5-シクロヘキサジエン-1-オン3,3',5,5'-テトラ-tert-ブチル-Δ1,1'-ビ[シクロヘキサン]-2,2',5,5'-テトラエン-4,4'-ジオン4-[4-オキソ-3,5-ビス(1,1-ジメチルエチル)-2,5-シクロヘキサジエン-1-イリデン]-2,6-ビス(1,1-ジメチルエチル)-2,5-シクロヘキサジエン-1-オン2,2',6,6'-テトラtert-ブチル-Δ4,4'-ビ[2,5-シクロヘキサジエン-1-オン]

物性

構造計算による物性

XLogP: 7.9
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: 4
重原子数: 30
形式電荷: 0
複雑度: 779

物理化学的性質

融点: 242 · 242-244°C
沸点: 492.6 · 492.6±45.0 °C(Predicted)
比重(密度): 1.024 · 1.024±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Tetrahydrofuran
外見: powder to crystal
色: Red to Dark blue to Black
BRN: 1916759 · 1916759
InChI: InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
InChIKey: GQIGHOCYKUBBOE-UHFFFAOYSA-N
SMILES: C1(=O)C(C(C)(C)C)=C/C(=C2/C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C/2)/C=C1C(C)(C)C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2914699000
safety_code: 22-24/25

化学と産業

応用分野

使用Tetra-tert-butyldiphenoquinone is an antioxident used in the prevention of aging/rusting in dyes, rubber and textiles. Metabolite of Probucol (P755100) an antilipemic. Probucol USP Related Compound A.