dimethylpropanedioic acid

• ChemBase编号: 18593
• 分子式: C5H8O4
• 平均质量: 132.11462
• 单一同位素质量: 132.04225874
• SMILES: C(=O)(C(C(=O)O)(C)C)O
• Canonical SMILES: OC(=O)C(C(=O)O)(C)C
• InChI: InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
• InChIKey: OREAFAJWWJHCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethylpropanedioic acid
• IUPAC传统名: dimethylmalonic acid
• 别名: 二甲基丙二酸; Dimethylmalonic acid; 2,2-Dimethylmalonic acid; Dimethylmalonic acid

登记号

• CAS号: 595-46-0
• EC号: 209-867-1
• MDL号: MFCD00004193
• Beilstein号: 774375
• PubChem SID: 24893513; 24865466; 160981900
• PubChem CID: 11686

理论计算性质

• Acid pKa: 2.493425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1662836
• LogD (pH = 7.4): -3.6918411
• Log P: 0.7678833
• 摩尔折射率: 28.0633 cm^3
• 极化性: 11.171219 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 191-193 °C(lit.); 192°C(dec)

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: 26-36
• TSCA收录: false
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 97%; 98%
• 级别: purum; TraceCERT®
• 简要说明: qNMR Standard
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: (CH3)2C(COOH)2

详细说明

Sigma Aldrich - D168009

包装
25 g in poly bottle
5 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. D168009.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 89151

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.Certified content by quantitative NMR incl. uncertainty and expiry date are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC