57287-13-5 ((R)-乙酸二氢香芹酯 (异构体混合物),(R)-DIHYDROCARVYL ACETATE)

CAS号:
57287-13-5
中文名称:
(R)-乙酸二氢香芹酯 (异构体混合物)
英文名称:
(R)-DIHYDROCARVYL ACETATE
分子式:
C12H20O2
分子量:
196.286004066467
植物源:

(R)-乙酸二氢香芹酯 (异构体混合物)(57287-13-5)名称与标识符

名称

中文别名:
(R)-二氢香芹乙酸酯;(R)-乙酸二氢香芹酯;(R)-乙酸二氢香芹酯 (异构体混合物);
英文别名:
(R)-DIHYDROCARVYL ACETATE;[(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate;(3S,6S)-3-isopropenyl-6-methylcyclohexyl acetate;Cyclohexanol,2-methyl-5-(1-methylethenyl)-,1-acetate,(1R,2R,5R);Dihydrocarvyl acetate,(-);FEMA no. 2380,(-);57287-13-5;SCHEMBL20485460;EINECS 244-029-9;20777-49-5;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R,2R,5R)-rel-;FEMA No. 2380;XC721O44HW;AKOS017343696;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1-alpha,2-beta,5-alpha)-;CYCLOHEXANOL, 2-METHYL-5-(1-METHYLETHENYL)-, ACETATE, (1R-(1.ALPHA.,2.BETA.,5.ALPHA.))-;DTXSID501031358;TRANS-DIHYDROCARVYL ACETATE;(+/-)-Dihydrocarvyl acetate;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,2R,5R)-;FEMA no. 2380, (-)-;UNII-19YC94Z8Z3;(1R,2R,5R)-2-METHYL-5-(PROP-1-EN-2-YL)CYCLOHEXYL ACETATE;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-(1alpha,2beta,5alpha))-;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R,2R,5R)-;Menth-8(9)-en-2-yl acetate, p-;DTXSID80205899;2-Methyl-5-(1-methylethenyl)cyclohexyl acetate, (1alpha,2beta,5alpha)-;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,2R,5R)-rel-;19YC94Z8Z3;Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate, (1alpha,2beta,5alpha)-;Q63399688;UNII-XC721O44HW;Rel-(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate;Dihydrocarvyl acetate, (-)-;(1alpha,2beta,5alpha)-2-Methyl-5-(1-methylvinyl)cyclohexyl acetate;

标识符

InChIKey:
TUSIZTVSUSBSQI-YUSALJHKSA-N
Inchi:
1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m1/s1
SMILES:
O(C(C)=O)[C@@H]1C[C@H](C(=C)C)CC[C@H]1C

(R)-乙酸二氢香芹酯 (异构体混合物)(57287-13-5)物化性质

实验特性

  • LogP : 2.93040
  • PSA : 26.30000

计算特性

  • 精确分子量 : 196.14600
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 3
  • 同位素质量 : 196.146329876g/mol
  • 重原子数量 : 14
  • 复杂度 : 233
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.5
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 26.3Ų

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