Cas no 4736-57-6 (Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI))
4736-57-6 structure
Product Name:Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI)
Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI)
- Estra-1,3,5(10)-trien-17b-ol,3,4-dimethyl-, acetate (7CI,8CI)
- 4736-57-6
- FT-0613023
- 4404-51-7
- 1-Isothiocyanato-2-methylbutane #
- 2-METHYLBUTylisoTHIOCYANATE
- STR04869
- MFCD00060414
- EN300-2510161
- 1-Isothiocyanato-2-methylbutane
- 2-Methylbutyl isothiocyanate
- DTXSID80963164
- 2-Methylbutylisothiocyanat
- SCHEMBL3123999
- AKOS009157805
-
- Inchi： 1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
- InChI Key： MKWQGOSIKKPMLW-UHFFFAOYSA-N
- SMILES： S=C=NCC(C)CC
Computed Properties
- Exact Mass: 129.06122
- Monoisotopic Mass: 129.06122
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 94.7
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 44.4
- XLogP3: 3.3
Experimental Properties
- Density: 0.92
- Boiling Point: 185.1°Cat760mmHg
- Flash Point: 59.4°C
Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI) Related Literature
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Chen Long,Ying Dai,Jianwei Li,Hao Jin Nanoscale, 2020,12, 21124-21130
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
4736-57-6 (Estra-1,3,5(10)-trien-17-ol,3,4-dimethyl-, acetate, (17b)- (9CI)) Related Products
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