tetramethylcyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 1694
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: C1(=O)C(=C(C)C(=O)C(=C1C)C)C
• Canonical SMILES: CC1=C(C)C(=O)C(=C(C1=O)C)C
• InChI: InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
• InChIKey: WAMKWBHYPYBEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetramethylcyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: tetramethyl-1,4-benzoquinone; duroquinone
• 别名: 2,3,5,6-四甲基-1,4-苯醌; 四甲基对苯醌; 杜醌; Duroquinone; Tetramethyl-p-benzoquinone; Duroquinone; 2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione; Tetramethyl-p-benzoquinone; 2,3,5,6-Tetramethyl-1,4-benzoquinone

登记号

• CAS号: 527-17-3
• EC号: 208-409-8
• MDL号: MFCD00001604
• Beilstein号: 1909128
• PubChem SID: 24893666; 46507523; 160965151
• PubChem CID: 68238
• CHEBI ID: 42023
• CHEMBL: 151604
• Chemspider ID: 61539
• DrugBank ID: DB01927
• 美国药典/FDA物质标识码: X0Q8791R69
• 维基百科标题: Duroquinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6063159
• LogD (pH = 7.4): 2.6063159
• Log P: 2.6063159
• 摩尔折射率: 48.4572 cm^3
• 极化性: 18.080143 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.92
• LOG S: -1.99
• 溶解度: 1.69e+00 g/l

分子性质

理化性质

• 熔点: 109 - 114 °C; 110-112 °C(lit.); 110-112°C
• 疏水性(logP): 2.23 [HANSCH,C ET AL. (1995)]

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: GU5410000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• 级别: Standard for quantitative NMR; TraceCERT®
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H12O2

详细说明

MP Biomedicals - 02151018

Crystalline
Reportedly used in study of respiratory chain-linked NADH-dehydrogenase system.

DrugBank - DB01927

Drug information: experimental

Sigma Aldrich - D223204

包装
1, 5 g in glass bottle

Sigma Aldrich - 06856

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemcial Shift: 2 ppm (chemical shifts may slightly vary depending on the experimental conditions)Suitable NMR solvents: CDCl3
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

参考文献

• Biochim. Biophys. Acta, 226: 221 (1971).