{[(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase编号: 89482
• 分子式: C6H18O24P6
• 平均质量: 660.035286
• 单一同位素质量: 659.86137124
• SMILES: O([C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
• Canonical SMILES: OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid; {[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid; {[(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid; phytic acid; [(1s,2R,3R,4r,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: 肌醇六(磷酸二氢酯); 植酸 溶液; myo-Inositol hexakis(dihydrogen phosphate); Phytic acid solution; Phytic acid; Phytic acid; Inositol hexaphosphoric acid, 40-50% aqueous solution

登记号

• CAS号: 83-86-3
• MDL号: MFCD00082309
• Beilstein号: 2201952
• PubChem SID: 24881460; 162076362; 24887537
• PubChem CID: 890
• CHEBI ID: 17401
• Chemspider ID: 16735966
• 美国药典/FDA物质标识码: 7IGF0S7R8I
• 维基百科标题: Phytic_acid

理论计算性质

• Acid pKa: 0.1432375
• 质子受体: 18
• 质子供体: 12
• LogD (pH = 5.5): -16.8757
• LogD (pH = 7.4): -20.889256
• Log P: -4.523406
• 摩尔折射率: 101.0124 cm^3
• 极化性: 43.2179 Å^3
• 极化表面积: 400.56 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 105 °C
• 密度: 1.282 g/mL at 25 °C; 1.285; 1.432 g/mL at 25 °C
• 折射率: n20/D 1.39; n20/D 1.4

安全信息

• 保存注意事项: Irritant/Light Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 35
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H290-H314-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%
• 浓度: ~40% in H2O; 40 wt. % in H2O; 50 % (w/w) in H2O
• 级别: technical
• Empirical Formula (Hill Notation): C6H18O24P6

详细说明

Sigma Aldrich - 593648

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 80180

Application
用于除去痕量重金属离子的络合剂
包装
50, 250 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 80180.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.