CAS: 13018-10-5; (5S,6R,8S,8Ar)-5-(2-Acetoxypropan-2-yl)-3,8-Dimethyl-2-Oxo-1,2,4,5,6,7,8,8A-Octahydroazulen-6-Yl (Z)-2-Methylbut-2-Enoate

• 英文名称(5S,6R,8S,8Ar)-5-(2-Acetoxypropan-2-yl)-3,8-Dimethyl-2-Oxo-1,2,4,5,6,7,8,8A-Octahydroazulen-6-Yl (Z)-2-Methylbut-2-Enoate
• 中文名称窃衣素
• IUPAC名称(5S,6R,8S,8aR)-5-(2-acetoxypropan-2-yl)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-6-yl (Z)-2-methylbut-2-enoate
• 其它别名Torilin; (Z)-2-Methyl-2-Butenoic Acid [(5S)-5α-(1-Acetoxy-1-Methylethyl)-1,2,4,5,6,7,8,8Aα-Octahydro-3,8α-Dimethyl-2-Oxoazulen-6α-Yl] Ester; 3Aβ,4,5,6,7,8-Hexahydro-1,4β-Dimethyl-6β-[(Z)-2-Methyl-2-Butenoyloxy]-7β-(1-Methyl-1-Acetoxyethyl)Azulene-2(3H)-One; 2-Butenoic Acid, 2-Methyl-, (5S,6R,8S,8Ar)-5-[1-(Acetyloxy)-1-Methylethyl]-1,2,4,5,6,7,8,8A-Octahydro-3,8-Dimethyl-2-Oxo-6-Azulenyl Ester, (2Z)-; (5S,6R,8S,8Ar)-5-(2-Acetyloxypropan-2-yl)-3,8-Dimethyl-2-Oxo-4,5,6,7,8,8A-Hexahydro-1H-Azulen-6-Yl](Z)-2-Methylbut-2-Enoate; [(5S,8S,8Ar)-5-(2-Acetyloxypropan-2-yl)-3,8-Dimethyl-2-Oxo-4,5,6,7,8,8A-Hexahydro-1H-Azulen-6-Yl] (Z)-2-Methylbut-2-Enoate
• CAS编号13018-10-5
• MFCD编号:MFCD30723061
• FDA UNII编号:R81X95X49L
• 分子式:C22H32O5分子量:376.49
• 产品CID: 460158
• 产品分类天然产物 → 倍半萜

• 相似结构搜索
• 产品信息参考;;;;
• InChIKey: IQWVFAXBJQKUDH-TXCQZRSTSA-N
• InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1
• 计算化学: 氢键受体数5.0氢键供体数0.0可旋转键数6.0

物理性质

• 熔点78-79°C (methanol )
• 沸点469.2±45.0 °C(预测)
• 闪点201 °C
• 密度1.09±0.1 g/cm3(预测)
• PSA:69.67
• LogP:4.1577
• 蒸汽压5.6E-09 mmHg at 25 °C
• 储存条件室温

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

• 2901210000-乙烯
  2901220000-丙烯
  2905122000-异丙醇
  2905143000-叔丁醇
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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