3-(3-methoxyphenyl)propanoic acid

• ChemBase编号: 34745
• 分子式: C10H12O3
• 平均质量: 180.20048
• 单一同位素质量: 180.07864424
• SMILES: C(=O)(CCc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)CCC(=O)O
• InChI: InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: BJJQJLOZWBZEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)propanoic acid
• IUPAC传统名: 3-(3-methoxyphenyl)propanoic acid
• 别名: 3-甲氧基氢化肉桂酸; 3-(3-甲氧基苯基)丙酸; 3-(3-Methoxyphenyl)propanoic acid; 3-Methoxyhydrocinnamic acid; 3-(3-Methoxyphenyl)propionic acid; 3-(3-METHOXYPHENYL)PROPIONIC ACID

登记号

• CAS号: 10516-71-9
• EC号: 234-049-6
• MDL号: MFCD00014027
• Beilstein号: 1874422
• PubChem SID: 24861708; 160998052
• PubChem CID: 66336

理论计算性质

• Acid pKa: 4.310275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6829592
• LogD (pH = 7.4): -1.0575973
• Log P: 1.8978915
• 摩尔折射率: 48.4298 cm^3
• 极化性: 18.887934 Å^3
• 极化表面积: 46.53 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

• 熔点: 43 - 45°C; 43-45 °C(lit.); 43-47°C; 44-46°C
• 疏水性(logP): 1.822

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%; 98+%; 99%
• 线性分子式: CH3OC6H4CH2CH2CO2H

详细说明

Sigma Aldrich - 349763

包装
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 349763.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.