CAS: 105108-20-1; (4R,4Ar,7R)-4-Hydroxy-1,4A-Dimethyl-7-(Prop-1-En-2-yl)-4,4A,5,6,7,8-Hexahydronaphthalen-2(3H)-One

• 英文名称(4R,4Ar,7R)-4-Hydroxy-1,4A-Dimethyl-7-(Prop-1-En-2-yl)-4,4A,5,6,7,8-Hexahydronaphthalen-2(3H)-One
• 中文名称橐吾香附酮醇
• IUPAC名称(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
• 其它别名(4R)-2,3,4,4A,5,6,7,8-Octahydro-4β-Hydroxy-7β-(1-Methyleneethyl)-1,4Aβ-Dimethylnaphthalen-2-One; (4R)-4,4A,5,6,7,8-Hexahydro-4β-Hydroxy-1,4Aβ-Dimethyl-7β-(1-Methylethenyl)Naphthalen-2(3H)-One; 1β-Hydroxy-α-Cyperone; Ligucyperonol; 1Beta-Hydroxy-Alpha-Cyperone; 2(3H)-Naphthalenone, 4,4A,5,6,7,8-Hexahydro-4-Hydroxy-1,4A-Dimethyl-7-(1-Methylethenyl)-, (4R,4Ar,7R)-; 4-Hydroxy-1,4A-Dimethyl-7-Prop-1-En-2-Yl-3,4,5,6,7,8-Hexahydronaphthalen-2-One
• CAS编号105108-20-1
• MFCD编号:MFCD28100667
• 分子式:C15H22O2分子量:234.34
• 产品CID: 91692
• 产品分类天然产物 → 倍半萜

• 相似结构搜索
• InChIKey: MROVETGJOLYNJI-KCPJHIHWSA-N
• InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数1.0

物理性质

• 熔点123.5-124.5°C (isopropyl ether hexane )
• 沸点367.8±42.0 °C(预测)
• 密度1.05±0.1 g/cm3(预测)
• pKa:13.75±0.70(预测)
• PSA:37.3
• LogP:3.0191
• 外观形态白色至类白色固体

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
  2905141000-异丁醇
  2905142000-仲丁醇
  2905191000-3,3-二甲基丁-2-醇
  2905229000-其他无环萜烯醇
• 💡 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