hexa-2,4-dienedioic acid

• ChemBase编号: 128470
• 分子式: C6H6O4
• 平均质量: 142.10944
• 单一同位素质量: 142.02660867
• SMILES: OC(=O)C=CC=CC(=O)O
• Canonical SMILES: OC(=O)C=CC=CC(=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: hexa-2,4-dienedioic acid; (2Z,4Z)-hexa-2,4-dienedioic acid
• IUPAC传统名: 2,4-hexadienedioic acid; muconic acid
• 别名: 顺,顺-2,4-己二烯二酸; 顺,顺-粘康酸; (E,E)-Muconic acid; Muconic acid; cis,cis-2,4-Hexadienedioic acid; cis,cis-Muconic acid

登记号

• CAS号: 3588-17-8; 1119-72-8
• MDL号: MFCD00085266
• Beilstein号: 1722246
• PubChem SID: 24849841; 162222777
• PubChem CID: 5356793; 310
• 维基百科标题: Muconic_acid

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: 1 g/5 L at 15 °C in water
• 外观: Crystalline prisms
• 熔点: 194-195 °C(lit.); 194–195 °C (cis,cis form, prisms from ethanol), 301 °C (trans,trans-form, prisms from water), 190–191 °C (cis,trans-form, needles from hot water)
• 沸点: 345 °C
• 密度: 1.366 g/mL

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: Irritant
• GHS危险声明: H302-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, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C6H6O4

详细说明

Sigma Aldrich - 15992

包装
5 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. 15992.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.