(1,2,3,4-13C4)but-2-enedioic acid

• ChemBase编号: 135196
• 分子式: C4H4O4
• 平均质量: 120.04277935
• 单一同位素质量: 120.02437796
• SMILES: [13CH](=[13CH]\[13C](=O)O)/[13C](=O)O
• Canonical SMILES: O[13C](=O)/[13CH]=[13CH]/[13C](=O)O
• InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/i1+1,2+1,3+1,4+1
• InChIKey: VZCYOOQTPOCHFL-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3,4-^1^3C₄)but-2-enedioic acid; (2E)-(1,2,3,4-^1^3C₄)but-2-enedioic acid
• IUPAC传统名: (1,2,3,4-^1^3C₄)but-2-enedioic acid; (2E)-(1,2,3,4-^1^3C₄)but-2-enedioic acid
• 别名: 富马酸-13C4,d4; 富马酸-13C4; Fumaric acid-13C4,d4; Fumaric acid-13C4; (2E)-2-Butenedioic Acid-13C4; (2E)-But-2-enedioic Acid-13C4; (E)-2-Butenedioic Acid-13C4; 2-(E)-Butenedioic Acid-13C4; (E)-Butenedioic Acid-13C4; Allomaleic Acid-13C4; Bakeshure 451-13C4; Bakeshure 470-13C4; Boletic Acid-13C4; FC 33-13C4; Lichenic Acid-13C4; NSC 2752-13C4; Petrom-13C4; trans-1,2-Ethylenedicarboxylic Acid-13C4; trans-2-Butenedioic Acid-13C4; trans-Butenedioic Acid-13C4; Fumaric Acid-13C4

登记号

• MDL号: MFCD00144377; MFCD04118227
• PubChem SID: 162229471
• PubChem CID: 71309144

理论计算性质

• Acid pKa: 3.5457325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• 摩尔折射率: 24.607 cm^3
• 极化性: 9.126 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: >294°C (dec.); 299-300 °C (subl.)(lit.)
• 质量偏移: M+4; M+8

安全信息

• 保存条件: Refrigerator
• 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
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338

产品相关信息

• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 120.01 by atom % calculation; mol wt 123.95 by atom % calculation
• 线性分子式: DO213C13CD=13CD13CO2D; HO213C13CH=13CH13CO2H

详细说明

Sigma Aldrich - 606014

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 608475

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - F500382

Labelled Fumaric Acid (F500380). Occurs in many plants. Essential to vegetable and tissue respiration. Used as an antioxidant.

参考文献

• Jelitto, T., et al.: Planta, 188, 238 (1992)
• Son, H., et al.: J. Agric. Food Chem., 56, 8007 ( 2008),