73507-41-2 (葵子麝香,Musk ambrette)

CAS号:
73507-41-2
中文名称:
葵子麝香
英文名称:
Musk ambrette
分子式:
C12H16N2O5
分子量:
268.265843391418

葵子麝香(73507-41-2)名称与标识符

名称

中文别名:
葵子麝香;硝化-1-(1,1-二甲基乙基)-2-甲氧基-4-甲基苯;2,6-二硝基-3-甲氧基-4-叔丁基甲苯;
英文别名:
Musk ambrette;1-(1,1-Dimethylethyl)-2-methoxy-4-methylbenzene nitrated;4-tert-Butyl-3-methoxy-2,6-dinitrotoluene;4-tert-Butyl-2,6-dinitro-3-methoxytoluene;MUSK AMDRETTE;CHEBI:82495;FEMA NO. 2758 (GRAS DELISTED);MFCD00024268;SCHEMBL155056;UNII-55V150W8R6;Musk ambrette (artificial);Q26841326;AMY25109;Synthetic musk ambrette;73507-41-2;5-t-Butyl-1,3-dinitro-4-methoxy-2-methylbenzene;E78966;83-66-9;BRN 1889437;4-06-00-03402 (Beilstein Handbook Reference);FT-0619482;NSC59845;Musk ambrette 10 microg/mL in Cyclohexane;Tox21_201195;CAS-83-66-9;C19461;Artificial musk ambrette;Oprea1_663268;NSC 46122;Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-;Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-, nitrated;1-tert-butyl-2-methoxy-4-methyl-3,5-dinitro-benzene;Musk ambrette, artificial;Anisole, 6-tert-butyl-3-methyl-2,4-dinitro-;NCGC00091130-04;MUSK AMBRETTE [IARC];NSC-59845;1-Methyl-4-t-butyl-3-methoxy-2,6-dinitrobenzene;DTXSID7025689;55V150W8R6;2-tert-Butyl-4,6-dinitro-5-methylanisole;NCGC00258747-01;1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene;AI3-02439;Oprea1_084169;Musk ambrette paste;MUSKAMBRETTE;Anisole, 6-t-butyl-3-methyl-2,4-dinitro-;2,6-Dinitro-3-methoxy-1-methyl-4-tert-butylbenzene;NS00004439;4-Methoxy-1,3-dinitro-2-methyl-5-tert-butylbenzene;InChI=1/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H;Ambrette musk;CS-0314530;AS-64958;6-tert-Butyl-3-methyl-2,4-dinitroanisol;1-(1,1-Dimethylethyl)-2-methoxy-4-methyl-3,5-dinitrobenzene;1-tert-Butyl-2-methoxy-4-methyl-3,5-dinitrobenzene #;NSC46122;CCRIS 2390;2,4-Dinitro-3-methyl-6-tert-butylanisole;Benzene,1-dimethylethyl)-2-methoxy-4-methyl-3,5-dinitro-;6-t-Butyl-3-methyl-2,4-dinitroanisole;NSC-46122;NCIOpen2_002280;NCGC00091130-01;DTXCID705689;4-tert-Butyl-3-methoxy-1-methyl-2,6-dinitrobenzene;Musk ambrette (VAN);1-(tert-butyl)-2-methoxy-4-methyl-3,5-dinitrobenzene;6-tert-Butyl-3-methyl-2,4-dinitroanisole;B1379;W-109302;CHEMBL1373568;EINECS 201-493-7;4-t-butyl-3-methoxy-2,6-dinitrotoluene;WLN: WNR B1 DO1 CNW EX1&1&1;AKOS003093534;2,6-Dinitro-3-methoxy-4-tert-butyltoluene;HSDB 7693;BENZENE,5-TERT.BUTYL,1,3-DINITRO,4-METHOXY,2-METHYL MUSCAMBRETTE;Amber musk;NCGC00091130-03;SUAUILGSCPYJCS-UHFFFAOYSA-N;

标识符

InChIKey:
SUAUILGSCPYJCS-UHFFFAOYSA-N
Inchi:
1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
SMILES:
O(C)C1C(=C(C)C(=CC=1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]

葵子麝香(73507-41-2)物化性质

实验特性

  • LogP : log Kow = 4.0
  • 折射率 : 1.541
  • 沸点 : 369.3°C at 760 mmHg
  • 熔点 : 85 deg C
  • 闪点 : 149.6°C
  • 密度 : 1.218

计算特性

  • 精确分子量 : 268.10592162g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 268.10592162g/mol
  • 重原子数量 : 19
  • 复杂度 : 355
  • 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 : 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) : 3.6
  • 拓扑分子极性表面积 : 101Ų

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