2-methylidenebutanedioic acid

• ChemBase编号: 102550
• 分子式: C5H6O4
• 平均质量: 130.09874
• 单一同位素质量: 130.02660867
• SMILES: OC(=O)CC(=C)C(=O)O
• Canonical SMILES: OC(=O)CC(=C)C(=O)O
• InChI: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
• InChIKey: LVHBHZANLOWSRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylidenebutanedioic acid
• IUPAC传统名: itaconic acid
• 别名: 亚甲基琥珀酸; 衣康酸; 3-Carboxy-3-butenoic acid; Methylenesuccinic acid; ITACONIC ACID; 2-methylenesuccinic acid; Itaconic acid; Methylenebutanedioic acid

登记号

• CAS号: 97-65-4
• EC号: 202-599-6
• MDL号: MFCD00004260
• Beilstein号: 1759501
• 默克索引号: 145242
• PubChem SID: 24881763; 24896018; 162089924
• PubChem CID: 811
• CHEBI ID: 30838
• CHEMBL: 359159
• Chemspider ID: 789
• KEGG ID: C00490
• 维基百科标题: Itaconic_acid

理论计算性质

• Acid pKa: 3.6521044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8351188
• LogD (pH = 7.4): -6.119271
• Log P: 0.052824683
• 摩尔折射率: 27.9149 cm^3
• 极化性: 10.915229 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 1 g/12 mL in water; 1 g/5 mL in ethanol
• 外观: White crystals
• 熔点: 162 - 164 °C with decomposition; 162 - 164°C (decomp.); 165-167 °C; 165-168 °C(lit.); 165-169°C
• 沸点: 268 °C with decomposition; 268°C
• 自燃点: 1472 °F
• 密度: 1.573 g/mL at 25 °C(lit.); 1.63 g/cm^3; 1.630; 1.632 g/cm^3 at 20 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• 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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99%; ≥99%; ≥99.0% (T); 99%
• 级别: puriss.
• 燃烧残渣: ≤0.05%
• 线性分子式: HO2CCH2C(=CH2)CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 05214066

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102107

Crystalline
Purity: 99+%

Sigma Aldrich - I29204

包装
1 kg in poly bottle
100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I29204.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.