(2E,4E)-hexa-2,4-dienedioic acid

• ChemBase编号: 104380
• 分子式: C6H6O4
• 平均质量: 142.10944
• 单一同位素质量: 142.02660867
• SMILES: OC(=O)/C=C/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C=C/C(=O)O
• InChI: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)
• InChIKey: TXXHDPDFNKHHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E)-hexa-2,4-dienedioic acid; hexa-2,4-dienedioic acid
• IUPAC传统名: trans, trans-muconic acid; 2,4-hexadienedioic acid
• 别名: 反,反-1,3-丁二烯-1,4-二羧酸; 反,反-2,4-己二烯二酸; 反,反-粘康酸; 反式,反式-1,3-丁二烯-1,4-二羧酸; (2E,4E)-hexa-2,4-dienedioic acid; trans,trans-2,4-Hexadienedioic acid; trans,trans-1,3-Butadiene-1,4-dicarboxylic acid; trans,trans-Muconic acid; (2E,4E)-2,4-Hexadienedioic Acid; (E,E)-Muconic acid; NSC 66486; trans,trans-Muconic Acid; trans, trans-MUCONIC ACID; 2,4-HEXADIENEDIOIC ACID; trans,trans-Muconic acid; trans,trans-1,3-Butadiene-1,4-dicarboxylic acid

登记号

• CAS号: 3588-17-8
• EC号: 222-724-8
• MDL号: MFCD00002702
• Beilstein号: 1722248
• 默克索引号: 146299
• PubChem SID: 24886038; 162091454; 24897302
• PubChem CID: 5356793

理论计算性质

• Acid pKa: 3.8717706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0409052
• LogD (pH = 7.4): -5.453198
• Log P: 0.48630133
• 摩尔折射率: 34.9256 cm^3
• 极化性: 12.462371 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 290 °C (dec.)(lit.); 302-305°C (dec.); ca 300°C dec.
• 沸点: 320 °C(lit.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: MM2235070
• 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; 26-37
• 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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥97.0% (GC); 98%; 98+%
• 级别: purum
• 线性分子式: HO2CCH=CHCH=CHCO2H

详细说明

MP Biomedicals - 02155743

(trans, trans-1,3-Butadiene-1,4-dicarboxylic acid) Crystalline

MP Biomedicals - 05215554

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M90003

包装
1, 10 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. M90003.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - M791001

A metabolite found in urine, which determines biological exposure index for workers exposed to Benzene.

参考文献

• Chapman, D., et al.: Drug Metab. Dispos., 18, 929 (1990)