13109-70-1 (冰片基丁酸酯,(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrate)

CAS号:
13109-70-1
中文名称:
冰片基丁酸酯
英文名称:
(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrate
分子式:
C14H24O2
分子量:
224.339164733887

冰片基丁酸酯(13109-70-1)名称与标识符

名称

中文别名:
冰片基丁酸酯;
英文别名:
(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrate;[(1R,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] butanoate;BORNYL BUTYRATE;Butanoic acid,(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, rel-;Borneol, butyrate;Bornyl butanoate;Bornyl ester of n-butanoic acid;Butyric acid, 2-bornyl ester;endo-bornyl butyrate;NSC-55399;Ai3-32613;Einecs 236-036-0;Butyric acid, 2-bornyl ester (8ci);13109-70-1;(+/-)-BORNYL BUTYRATE;NSC 55399;BORNYL BUTYRATE [FHFI];Y7PT44NK8A;BORNYL BUTYRATE, (+/-)-;FEMA NO. 3907;Butanoic acid, (1R,2S,4R)-1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, rel-;Q27294363;Butanoic acid, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-;UNII-Y7PT44NK8A;1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate;BORNYLBUTYRATE;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) butanoate;1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl butyrate;NS00038973;bornylbutyrat;butyric acid 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester;SCHEMBL310464;NS00086339;FEMA 3907;CHEBI:171780;DTXSID80864364;VIPNQHBVIDJXJE-UHFFFAOYSA-N;Butanoic acid, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, endo-;1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl butyrate #;1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl butanoate;

标识符

InChIKey:
VIPNQHBVIDJXJE-UHFFFAOYSA-N
Inchi:
1S/C14H24O2/c1-5-6-12(15)16-11-9-10-7-8-14(11,4)13(10,2)3/h10-11H,5-9H2,1-4H3
SMILES:
O(C(CCC)=O)C1CC2CCC1(C)C2(C)C

冰片基丁酸酯(13109-70-1)物化性质

实验特性

  • LogP : 3.54450
  • PSA : 26.3
  • 折射率 : 1.479
  • 沸点 : 254°Cat760mmHg
  • 闪点 : 110.9°C
  • FEMA : 3907 | BORNYL BUTYRATE
  • 密度 : 0.98

计算特性

  • 精确分子量 : 224.17772
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 4
  • 同位素质量 : 224.178
  • 重原子数量 : 16
  • 复杂度 : 295
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 3
  • 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) : 4.1
  • 拓扑分子极性表面积 : 26.3Ų