1-(4-hydroxyphenyl)nonan-1-one

• ChemBase编号: 171003
• 分子式: C15H22O2
• 平均质量: 234.33398
• 单一同位素质量: 234.16197994
• SMILES: c1c(ccc(c1)C(=O)CCCCCCCC)O
• Canonical SMILES: CCCCCCCCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3
• InChIKey: JZBXYOOARNRUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)nonan-1-one
• IUPAC传统名: 1-(4-hydroxyphenyl)nonan-1-one
• 别名: 4'- 羟基苯壬酮; 1-(4-Hydroxyphenyl)-1-nonanone; Pelargonyl-4-phenol; 4'-Hydroxynonanophenone; 4-n-Nonanoylphenol; 4'-Hydroxynonanophenone

登记号

• CAS号: 14392-69-9
• MDL号: MFCD00020174
• Beilstein号: 2103401
• PubChem SID: 164226913
• PubChem CID: 167093

理论计算性质

• Acid pKa: 7.7773824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.593004
• LogD (pH = 7.4): 4.444379
• Log P: 4.595276
• 摩尔折射率: 70.6746 cm^3
• 极化性: 27.566236 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 53-57°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 96%

详细说明

Toronto Research Chemicals - H948790

Used in the synthesis and biochemical evaluation of a series of methanesulfonate derivatives of 4-hydroxyphenyl ketone as probes of the active site of type 3 of 17β-hydroxysteroid dehydrogenase family of enzymes.

参考文献

• Poirier, D., et al.: Curr. Med. Chem., 10, 453 (2003)
• Lota, R., et al.: Lett. Drug Des. Discov., 4, 180 (2003)