Cas no 21621-94-3 (2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)-)
21621-94-3 structure
Product Name:2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)-
CAS No:21621-94-3
MF:C25H36O4
MW:400.550948143005
CID:1402920
Update Time:2023-03-30
2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Cyclohexadien-1-one,3,5-dihydroxy-4,6,6-tris(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-
- 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)-
-
- Inchi： 1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
- InChI Key： UNCDMWKTFLUPHZ-UHFFFAOYSA-N
- SMILES： C1(=O)C(C/C=C(/C)\C)(C/C=C(/C)\C)C(O)=C(C/C=C(/C)\C)C(O)=C1C(=O)C(C)C
Computed Properties
- Exact Mass: 400.261
- Monoisotopic Mass: 400.261
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 29
- Rotatable Bond Count: 8
- Complexity: 797
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
Experimental Properties
- Density: 1.053
- Boiling Point: 573.8°C at 760 mmHg
- Flash Point: 314.9°C
- Refractive Index: 1.532
- LogP: 6.47370
2,4-Cyclohexadien-1-one, 3,5-dihydroxy-4,6,6-tris(3-methyl-2-buten-1-yl)-2-(2-methyl-1-oxopropyl)- Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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