2-octylcyclopropane-1-carboxylic acid

• ChemBase编号: 59422
• 分子式: C12H22O2
• 平均质量: 198.30188
• 单一同位素质量: 198.16197994
• SMILES: C1(CC1CCCCCCCC)C(=O)O
• Canonical SMILES: CCCCCCCCC1CC1C(=O)O
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-10-9-11(10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)
• InChIKey: FLZRNGWKTVAXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-octylcyclopropane-1-carboxylic acid
• IUPAC传统名: 2-octylcyclopropane-1-carboxylic acid
• 别名: 2-Octylcyclopropanecarboxylic acid; 2-Octyl-cyclopropanecarboxylic acid; Cyclopropanecarboxylate-octyl

登记号

• CAS号: 15898-87-0
• MDL号: MFCD00543867
• PubChem SID: 162064185
• PubChem CID: 3251034

理论计算性质

• Acid pKa: 4.7624636
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1456277
• LogD (pH = 7.4): 1.3693211
• Log P: 3.9554503
• 摩尔折射率: 56.7985 cm^3
• 极化性: 22.611057 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 生物活性机理: Inhibitor of mitochondrial aldehyde dehydrogenase

产品相关信息

• 纯度: 97%
• 简要说明: Isomers
• 应用领域: Fungicide

参考文献

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• Wakahara, A. et al., Bull. Chem. Soc. Jpn., 1973, 46, 2475, (cryst struct)
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• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 12836
• Zhang, P. et al., Synth. Commun., 1995, 25, 3883, (Me ether)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, HOA575; HOA600; HON800; HOO000; HOO100