methyl 3-phenylpropanoate

• ChemBase编号: 69359
• 分子式: C10H12O2
• 平均质量: 164.20108
• 单一同位素质量: 164.08372962
• SMILES: C(=O)(CCc1ccccc1)OC
• Canonical SMILES: COC(=O)CCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: RPUSRLKKXPQSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-phenylpropanoate
• IUPAC传统名: methyl B-phenylpropionate
• 别名: 3-苯基丙酸甲酯; Benzenepropanoic Acid Methyl Ester; 3-Phenylpropanoic Acid Methyl Ester; Dihydrocinnamic Acid Methyl Ester; Methyl 3-phenylpropanoate; Methyl 3-Phenylpropionate; Methyl benzenepropanoate; Methyl dihydrocinnamate; Methyl Hydrocinnamate; Methyl β-Phenylpropionate; NSC 10128; NSC 404188; β-Phenylpropionic Acid Methyl Ester; 3-Phenylpropionic Acid Methyl Ester; 3-Phenylpropionic acid methyl ester; Methyl 3-phenylpropanoate; Methyl 3-phenylpropionate; Methyl 3-phenylpropionate

登记号

• CAS号: 103-25-3
• EC号: 203-092-2
• MDL号: MFCD00017209
• Beilstein号: 1909591
• PubChem SID: 162035085
• PubChem CID: 7643

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2014568
• LogD (pH = 7.4): 2.2014568
• Log P: 2.2014568
• 摩尔折射率: 46.7357 cm^3
• 极化性: 18.456387 Å^3
• 极化表面积: 26.3 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: Chloroform
• 外观: Clear Pale Yellow Oil
• 沸点: 236-239°C; 236-239°C
• 闪点: 100°C; 100°C(212°F)
• 密度: 1.045; 1.05
• 折射率: 1.5020
• 疏水性(logP): 2.279

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false; 是

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%

详细说明

Toronto Research Chemicals - P336190

3-Phenylpropionic Acid Methyl Ester is an ester derivative of 3-phenylpropionic acid that is sometimes present in fragrance ingredients.

参考文献

• Belsito, D. et al.: Food Chem. Toxicol., 49, S256 (2011):