1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 75192
• 分子式: C10H10O
• 平均质量: 146.1858
• 单一同位素质量: 146.07316494
• SMILES: O=C1c2ccccc2CCC1
• Canonical SMILES: O=C1CCCc2c1cccc2
• InChI: InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
• InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: tetralone
• 别名: 3,4-二氢-1(2H)-萘酮; α-四氢萘酮; 1-四氢萘酮; 3,4-Dihydro-1(2H)-naphthalenone; α-Tetralone; alpha-Tetralone; 1-Tetralone; 3,4-Dihydronaphthalen-1(2H)-one; α-Tetralone; Tetralone; 1,2,3,4-Tetrahydro-1-naphthalenone; 1-Tetralone

登记号

• CAS号: 529-34-0
• EC号: 208-460-6
• MDL号: MFCD00001688
• Beilstein号: 607374
• PubChem SID: 24888931; 24899997; 162040110
• PubChem CID: 10724
• 维基百科标题: Tetralone

理论计算性质

• Acid pKa: 16.697168
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2811246
• LogD (pH = 7.4): 2.2811246
• Log P: 2.2811246
• 摩尔折射率: 44.3267 cm^3
• 极化性: 17.024166 Å^3
• 极化表面积: 17.07 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

• 外观: brown
• 熔点: 2°C; 2-7 °C(lit.); 2–7 °C; 6-8°C
• 沸点: 113-116 °C/6 mmHg(lit.); 113–116 °C (6 mmHg); 127°C; 257°C
• 闪点: 110 °C; 110°C; 129°C(264°F); 230 °F
• 密度: 1.096; 1.097; 1.099 g/mL; 1.099 g/mL at 25 °C(lit.)
• 折射率: 1.5695; n20/D 1.568(lit.); n20/D 1.569

安全信息

• 保存注意事项: Harmful/Irritant
• RTECS编号: QK4375000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 23-24/25; 36
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301; H302
• GHS警示性声明: P264-P270-P301+P310-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 相关基因信息: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

产品相关信息

• 纯度: ≥96.0% (GC); 97%
• 级别: purum
• Empirical Formula (Hill Notation): C10H10O

详细说明

Sigma Aldrich - T19003

包装
5, 100, 500 g in glass bottle

参考文献

• A convenient method for the direct ɑ-methylenation of ketones involving reaction with formaldehede, in the presence of N-Methylanilinium trifluoroacetate, A17781, is illustrated for this ketone: Org. Synth. Coll., 7, 332 (1990).
• The use of the selective reduction system in liquid ammonia is illustrated by the clean reduction of 1-tetralone to the alcohol without over-reduction to tetralin or reduction of the aromatic ring: J. Org. Chem., 61, 1493 (1996).
• Reacts with arenes under Friedel-Crafts conditions to give 6-aryl-1-tetralones: J. Org. Chem., 55, 4036 (1990).