CAS: 96801-92-2; ((1S,4As,6S,7S,7As)-6-Acetoxy-7-(Chloromethyl)-7-Hydroxy-1-((3-Methylbutanoyl)Oxy)-1,4A,5,6,7,7A-Hexahydrocyclopenta[c]Pyran-4-yl)Methyl 3-Methylbutanoate

• 英文名称((1S,4As,6S,7S,7As)-6-Acetoxy-7-(Chloromethyl)-7-Hydroxy-1-((3-Methylbutanoyl)Oxy)-1,4A,5,6,7,7A-Hexahydrocyclopenta[c]Pyran-4-yl)Methyl 3-Methylbutanoate
• 中文名称氯戊曲酯k
• IUPAC名称((1S,4aS,6S,7S,7aS)-6-acetoxy-7-(chloromethyl)-7-hydroxy-1-((3-methylbutanoyl)oxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl)methyl 3-methylbutanoate
• 其它别名Chlorovaltrate K; (1S,5S,7S,8S,9S)-7-Acetoxy-10-Chloro-1,11-Diisovaleroxy-5,6-Dihydrovaltrate Chlorohydrin; Butanoic Acid, 3-Methyl-, [6-(Acetyloxy)-7-(Chloromethyl)-1,4A,5,6,7,7A-Hexahydro-7-Hydroxy-1-(3-Methyl-1-Oxobutoxy)Cyclopenta[c]Pyran-4-Yl]Methyl Ester, [1S-(1α,4Aα,6α,7β,7Aα)]- (9Ci)
• CAS编号96801-92-2
• MFCD编号:MFCD28100609
• 分子式:C22H33ClO8分子量:460.95
• 产品CID: 2018882
• 产品分类天然产物 → 环烯醚萜衍生物

• 相似结构搜索
• InChIKey: QERAXRDNYJPTRN-PNBTUHDLSA-N
• InChI=1S/C22H33ClO8/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,2
• 计算化学: 氢键受体数8.0氢键供体数1.0可旋转键数12.0

物理性质

• 沸点530.1±50.0 °C(预测)
• 闪点274.4±30.1 °C
• 密度1.23±0.1 g/cm3(预测)
• pKa:12.03±0.70(预测)
• PSA:108.36
• LogP:2.9429

MSDS等安全信息

• 危险描述H303 May be harmful if swallowed+H313 Skin contact may be harmful+H333 Inhalation 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
• 💡 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