dodecahydrooxanthrene-4a,9a-diol

• ChemBase编号: 140130
• 分子式: C12H20O4
• 平均质量: 228.2848
• 单一同位素质量: 228.13615912
• SMILES: C1CCC2(C(C1)OC1(CCCCC1O2)O)O
• Canonical SMILES: OC12CCCCC2OC2(C(O1)CCCC2)O
• InChI: InChI=1S/C12H20O4/c13-11-7-3-1-5-9(11)15-12(14)8-4-2-6-10(12)16-11/h9-10,13-14H,1-8H2
• InChIKey: OLLWHBLCQGPTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dodecahydrooxanthrene-4a,9a-diol
• IUPAC传统名: decahydrooxanthrene-4a,9a-diol
• 别名: β-羟环己酮; 2-羟基环己酮二聚物; NSC 117392; Adipoin; 2-Hydroxycyclohexanone dimer

登记号

• CAS号: 30282-14-5
• MDL号: MFCD00151157
• PubChem SID: 24895163; 162234374
• PubChem CID: 4248421

理论计算性质

• Acid pKa: 10.811638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8982137
• LogD (pH = 7.4): 1.8980477
• Log P: 1.8982159
• 摩尔折射率: 57.4092 cm^3
• 极化性: 23.321438 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100-107 °C(lit.); 100-107°C
• 沸点: 83-86 °C/13 mmHg(lit.); 83-86°C/13mm
• 闪点: 174.2 °F; 79 °C; 79°C(174°F)

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1325; UN1325
• 德国WGK号: 3
• 联合国危险货物等级: 4.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 11-36/37/38
• 安全公开号: 16-26-36; 16-26-37
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H228-H315-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338; P210-P280G-P305+P351+P338
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 90+%
• 线性分子式: [HOC6H9(=O)]2

详细说明

Sigma Aldrich - H24402

包装
5, 25 g in glass bottle
Application
Reactant involved in:
• Synthesis of substrated for tin tetrachloride mediated fragmentation to produce ynones and ynoates1
• Tandem oxidation coupling reactions with diamines2
• Asymmetric allylic alkylation of enolates3
• Formate reduction of allylic carbonates for polypropionate systems4