cyclopentanecarboxylic acid

• ChemBase编号: 78374
• 分子式: C6H10O2
• 平均质量: 114.1424
• 单一同位素质量: 114.06807956
• SMILES: OC(=O)C1CCCC1
• Canonical SMILES: OC(=O)C1CCCC1
• InChI: InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)
• InChIKey: JBDSSBMEKXHSJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentanecarboxylic acid
• IUPAC传统名: cyclopentanecarboxylic acid
• 别名: 环戊烷羧酸; 环戊烷甲酸; Cyclopentanecarboxylic acid; Cyclopentanoic Acid; Cyclopentylcarboxylic Acid; NSC 59714; Cyclopentanecarboxylic acid

登记号

• CAS号: 3400-45-1
• EC号: 222-269-5
• MDL号: MFCD00001371
• Beilstein号: 2039729
• PubChem SID: 24892349; 24857897; 162043143
• PubChem CID: 18840

理论计算性质

• Acid pKa: 4.722388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6017201
• LogD (pH = 7.4): -1.1757828
• Log P: 1.4455879
• 摩尔折射率: 29.2449 cm^3
• 极化性: 11.591434 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 3-5 °C(lit.); -7°C
• 沸点: 213-215°C; 215-216°C; 216 °C(lit.)
• 闪点: 199.4 °F; 93 °C; 93°C(199°F)
• 密度: 1.052; 1.053 g/mL at 25 °C(lit.)
• 折射率: 1.4540; n20/D 1.453; n20/D 1.453(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥95.0% (GC); 97%; 98%; 99%
• 级别: purum
• 线性分子式: C5H9CO2H

详细说明

MP Biomedicals - 05214139

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C112003

包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - C988410

Cyclopentanecarboxylic Acid is an aliphatic cycloalkyl carboxylic acid used in the preparation of amino acids and other biologically active compounds. Cyclopentanecarboxylic Acid was shown to have plant growth regulating activity.

参考文献

• Dimitrova, T. et al.: Dok. Bulg. Akad. Nauk., 50, 103 (1997)
• Hasegawa, M. et al.: Tetrahedron, 56, 10153 (1997)