CAS: 1456598-64-3; (5A-((3-(Benzoyloxy)-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)-2-Hydroxy-5-Methyltetrahydro-1H-3,4-Dioxa-2,5-Methanocyclobuta[cd]Pentalen-1A1(3Ah)-yl)Methyl Benzoate

• 英文名称(5A-((3-(Benzoyloxy)-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-yl)Oxy)-2-Hydroxy-5-Methyltetrahydro-1H-3,4-Dioxa-2,5-Methanocyclobuta[cd]Pentalen-1A1(3Ah)-yl)Methyl Benzoate
• 中文名称2'-O-苯甲酰基芍药甙
• IUPAC名称(5a-((3-(benzoyloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxy-5-methyltetrahydro-1H-3,4-dioxa-2,5-methanocyclobuta[cd]pentalen-1a1(3aH)-yl)methyl benzoate
• 其它别名2'-O-Benzoylpaeoniflorin; -O-Benzoylpaeoniflorin; β-D-Glucopyranoside, (1Ar,2S,3Ar,5R,5Ar,5Bs)-5B-[(Benzoyloxy)Methyl]Tetrahydro-5-Hydroxy-2-Methyl-2,5-Methano-1H-3,4-Dioxacyclobuta[cd]Pentalen-1A(2H)-Yl, 2-Benzoate
• CAS编号1456598-64-3
• MFCD编号:MFCD28385973
• 分子式:C30H32O12分子量:584.57
• 产品CID: 691216

• 相似结构搜索
• InChIKey: LYPYOTHXDUDQAL-UHFFFAOYSA-N
• InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-37-23(34)16-8-4-2-5-9-16)40-25-22(21(33)20(32)18(13-31)38-25)39-24(35)17-10-6-3-7-11-17/h2-11,18-22,
• 计算化学: 氢键受体数12.0氢键供体数4.0可旋转键数10.0

物理性质

• 沸点756.0±60.0 °C(预测)
• 闪点247.8±26.4 °C
• 密度1.56±0.1 g/cm3(预测)
• pKa:11.52±0.70(预测)
• PSA:170.44
• LogP:0.5072

MSDS等安全信息

• 危险描述H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 防范说明P264+P280+P305+P351+P338+P337+P313
• 安全声明H303+H313+H333

合成工艺路线路线简述

海关参考信息

• 2905122000-异丙醇
  2905143000-叔丁醇
  2905310000-1,2-乙二醇
  2905320000-1,2-丙二醇
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管