Cas no 86787-28-2 ( )
structure
Product Name:
CAS No:86787-28-2
MF:C17H28O4
MW:296.401825904846
CID:991928
PubChem ID:5458902
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- Tanecetol B [1S-(1R*,4S*,5E,9S*)]
- ZVR767631F
- 86787-28-2
- UNII-ZVR767631F
- TANACETOL
- Q27295915
- Tanacetol-b
- 5-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S-(1R*,4S*,5E,9S*))-
- CHEBI:171712
- 5-Cyclodecene-1,4-diol, 9-(1-hydroxy-1-methylethyl)-6-methyl-2-methylene-, 4-acetate, (1S,4R,5E,9R)-
- NSC-376681
- NSC376681
- [(1R,2E,6R,8S)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
- Tanacetol B
-
-
- Inchi： 1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8+/t14-,15+,16+/m1/s1
- InChI Key： WAGDOKQHNWIHJF-UHITTWDOSA-N
- SMILES： OC(C)(C)[C@@H]1CCC(C)=C[C@@H](CC(=C)[C@H](C1)O)OC(C)=O |t:8|
Computed Properties
- Exact Mass: 296.199
- Monoisotopic Mass: 296.199
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 3
- Complexity: 423
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 66.8A^2
- XLogP3: 1.5
Experimental Properties
- Density: 1.06
- Boiling Point: 416.1°Cat760mmHg
- Flash Point: 141.9°C
- PSA: 66.76000
- LogP: 2.74260
Related Literature
-
Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
-
Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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