121-20-0 (肌醇1,3,4,6-四-磷酸酯铵盐,Cinerin II)

CAS号:
121-20-0
中文名称:
肌醇1,3,4,6-四-磷酸酯铵盐
英文名称:
Cinerin II
分子式:
C21H28O5
分子量:
360.444026947021
API:

肌醇1,3,4,6-四-磷酸酯铵盐(121-20-0)名称与标识符

名称

中文别名:
瓜叶菊酯2;瓜瓜叶菊酯Ⅱ;瓜菊酯II;瓜叶菊素Ⅱ;肌醇1,3,4,6-四-磷酸酯铵盐;
英文别名:
Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-;3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate;Cinerin II;Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)...;Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)-3-(2Z)-2-buten-1-yl-2-methyl-4;(1R,3R)-3-[(1E)-3-Methoxy-2-Methyl-3-oxo-1-propen-1-yl]-2,2-diMethylcyclopropanecarboxylic Acid (1S)-3-(2Z)-2-Buten-1-yl-2-Methyl-4-oxo-2-cyclopenten-1-yl Ester;(1S)-3;(Z)-(S)-3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl (E)-(1R)-trans-3-(2-methoxycarbonylprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate;(Z)-(S)-3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl (E)-(1R,3R)-3-(2-methoxycarbonylprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate;Cinerin Ⅱ;cinerin II 3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate;(1R,3R)-3-[(E)-3-Methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethylcyclopropanecarboxylic acid (S)-3-[(Z)-2-butenyl]-2-methyl-4-oxo-2-cyclopenten-1-yl;Cyclopropanecarboxylic acid, 3-(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-;3-(3-Methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester;CHEBI:3707;Q27106173;(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate;UNII-J204A0Y0JG;[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;HSDB 6838;CINERIN II [MI];Cinerine II [ISO-French];CINERIN II [ISO];C09846;EINECS 204-454-2;SCHEMBL119970;Cinerin 2;[3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;CINERIN II [HSDB];J204A0Y0JG;3-(BUT-2-ENYL)-2-METHYL-4-OXOCYCLOPENT-2-ENYL-2,2-DIMETHYL-3-(3-METHOXY-2-METHYL-3-OXOPROP-1-ENYL)CYCLOPROPANECARBOXYLATE;121-20-0;Cyclopropanecarboxylic acid, 3-((1E)-3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-;DTXSID9041788;Cinerine II;J-004459;3-(3-METHOXY-2-METHYL-3-OXO-1-PROPENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLIC ACID 3-(2-BUTENYL)-2-METHYL-4-OXO-2- CYCLOPENTEN-1-YL ESTER;Cinerin II [BSI:ISO];3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)cyclopropanecarboxylate;CYCLOPROPANECARBOXYLIC ACID, 3-((1E)-3-METHOXY-2-METHYL-3-OXO-1-PROPEN-1-YL)-2,2-DIMETHYL-, (1S)-3-(2Z)-2-BUTEN-1-YL-2-METHYL-4-OXO-2-CYCLOPENTEN-1- YL ESTER, (1R,3R)-;Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethyl-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-;DTXCID7021788;Pesticide Code: 069010;SHCRDCOTRILILT-WOBDGSLYSA-N;((1S)-3-((Z)-but-2-enyl)-2-methyl-4-oxocyclopent-2-en-1-yl) (1R,3R)-3-((E)-3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate;(1S)-3-[(2Z)-but-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate;Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-;Cinerine II (ISO-French);Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R-(1alpha(S;CYCLOPROPANECARBOXYLIC ACID, 3-((1E)-3-METHOXY-2-METHYL-3-OXO-1-PROPEN-1-YL)-2,2-DIMETHYL-, (1S)-3-(2Z)-2-BUTEN-1-YL-2-METHYL-4-OXO-2-CYCLOPENTEN-1-YL ESTER, (1R,3R)-;(1S)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate;(1S)-3-((2Z)-but-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylate;(1R,3R)-3-;Chrysanthemum dicarboxylic acid cinerolone ester;Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S;Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.(E)]]-;Cyclopropaneacrylic acid, 3-carboxy-alpha,2,2-trimethyl-, (Z)-(1R,3R)-1-methyl ester, ester with (Z)-(R)-2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one;C21H28O5;(1S)-3-((2Z)-But-2-en-1-yl)-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylic acid;(1S)-3-[(2Z)-But-2-en-1-yl]-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3S)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylic acid;Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester;Cyclopropaneacrylic acid, 3-carboxy-.alpha.,2,2-trimethyl-, (Z)-(1R,3R)-1-methyl ester, ester with (Z)-(R)-2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one;3(3Methoxy2methyl3oxo1propenyl)2,2dimethylcyclopropanecarboxylic acid 3(2butenyl)2methyl4oxo2cyclopenten1yl ester;

标识符

InChIKey:
SHCRDCOTRILILT-WOBDGSLYSA-N
Inchi:
1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1
SMILES:
O([C@@H]1C(C)=C(C/C=C\C)C(C1)=O)C([C@@H]1[C@@H](/C=C(/C(=O)OC)\C)C1(C)C)=O

肌醇1,3,4,6-四-磷酸酯铵盐(121-20-0)物化性质

实验特性

  • LogP : 2.36970
  • PSA : 83.50000
  • 折射率 : nD20 1.5183
  • 沸点 : bp0.001 182-184°
  • 蒸气压 : 0.0±1.1 mmHg at 25°C
  • 闪点 : 195.3±28.8 °C
  • 比旋光度 : D16 +16° (isooctane)
  • 密度 : 1.1±0.1 g/cm3

计算特性

  • 精确分子量 : 359.18600
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 8
  • 同位素质量 : 360.19367399g/mol
  • 重原子数量 : 26
  • 复杂度 : 708
  • 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 : 2
  • 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
  • 拓扑分子极性表面积 : 69.7Ų

肌醇1,3,4,6-四-磷酸酯铵盐(121-20-0)安全信息

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肌醇1,3,4,6-四-磷酸酯铵盐(121-20-0)参考资料

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