3-(4-tert-butylphenyl)propanal

• ChemBase编号: 25256
• 分子式: C13H18O
• 平均质量: 190.28142
• 单一同位素质量: 190.1357652
• SMILES: C(c1ccc(cc1)CCC=O)(C)(C)C
• Canonical SMILES: O=CCCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
• InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylphenyl)propanal
• IUPAC传统名: bourgeonal
• 别名: 3-(4-tert-Butylphenyl)propanal; 4-tert-Butylbenzenepropionaldehyde; 4-(1,1-Dimethylethyl)benzenepropanal; 3-(4-tert-Butylphenyl)propanal; Bourgeonal

登记号

• CAS号: 18127-01-0
• EC号: 242-016-2
• MDL号: MFCD00169819
• PubChem SID: 160988563
• PubChem CID: 64832
• Chemspider ID: 58364
• 维基百科标题: Bourgeonal

理论计算性质

• Acid pKa: 15.290589
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4420028
• LogD (pH = 7.4): 3.4420028
• Log P: 3.4420028
• 摩尔折射率: 59.7071 cm^3
• 极化性: 23.242271 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Colourless Oil; Pale yellow liquid
• 沸点: 265.1°C
• 密度: 0.938 g/mL

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - B676650

A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemical communication between sperm and egg and may be used

参考文献

• Spehr, M., et al.: Science, 299, 2054 (2003)