547-60-4 ((1alpha,2alpha,5alpha)-2,6,6-三甲基双环[3.1.1]庚烷-3-酮,Bicyclo[3.1.1]heptan-3-one,2,6,6-trimethyl-, (1R,2S,5S)-rel-)

CAS号:
547-60-4
中文名称:
(1alpha,2alpha,5alpha)-2,6,6-三甲基双环[3.1.1]庚烷-3-酮
英文名称:
Bicyclo[3.1.1]heptan-3-one,2,6,6-trimethyl-, (1R,2S,5S)-rel-
分子式:
C10H16O
分子量:
152.233443260193

(1alpha,2alpha,5alpha)-2,6,6-三甲基双环[3.1.1]庚烷-3-酮(547-60-4)名称与标识符

名称

中文别名:
(1alpha,2alpha,5alpha)-2,6,6-三甲基双环[3.1.1]庚烷-3-酮;
英文别名:
Bicyclo[3.1.1]heptan-3-one,2,6,6-trimethyl-, (1R,2S,5S)-rel-;(1alpha,2alpha,5alpha)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one;(1α,2α,5α)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one;(E)-Pinocamphone;2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one, (1α,2α,5α)-;3-Pinanone;Pinocamphone;Pinocamphone, trans;trans-3-Pinanone;trans-Pinocamphone;trans-pinocamphone (pinocamphone);BICYCLO(3.1.10HEPTAN-3-ONE, 2,6,6-TRIMETHYL-, (1.ALPHA.,2.ALPHA.,5.ALPHA.)-;Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-;EINECS 208-926-9;(1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one;NS00085253;MQPHVIPKLRXGDJ-PRJMDXOYSA-N;Q27271103;1S,2R,5R-3-Pinanone;L-Pinocamphone;547-60-4;SCHEMBL20608608;UNII-8W3PLY2V8K;Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)-rel-;(-)-Pinocamphone;EINECS 250-226-0;(1)-(1alpha,2alpha,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one;22339-21-5;TRANS-(+/-)-3-PINANONE;(1alpha,2alpha,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one;2.BETA.H-PINAN-3-ONE;Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-;(+/-)-TRANS-PINOCAMPHONE;R-pinocamphone;8W3PLY2V8K;(-)-10alpha-Pinan-3-one;3-PINANONE, (E)-;DTXSID70881207;(E)-3-pinanone;CHEBI:171970;

标识符

InChIKey:
MQPHVIPKLRXGDJ-PRJMDXOYSA-N
Inchi:
1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
SMILES:
O=C1C[C@H]2C[C@@H]([C@H]1C)C2(C)C

(1alpha,2alpha,5alpha)-2,6,6-三甲基双环[3.1.1]庚烷-3-酮(547-60-4)物化性质

实验特性

  • PSA : 17.07
  • 沸点 : 212°Cat760mmHg
  • 闪点 : 72.8°C
  • 密度 : 0.95

计算特性

  • 精确分子量 : 152.12018
  • 氢键供体数量 : 0
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 0
  • 同位素质量 : 152.12
  • 重原子数量 : 11
  • 复杂度 : 205
  • 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) : 2.3
  • 拓扑分子极性表面积 : 17.1A^2

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