Cas no 23985-25-3 (5,7-Octadien-4-one,2,6-dimethyl-)
23985-25-3 structure
Product Name:5,7-Octadien-4-one,2,6-dimethyl-
5,7-Octadien-4-one,2,6-dimethyl- Chemical and Physical Properties
Names and Identifiers
-
- 5,7-Octadien-4-one,2,6-dimethyl-
- 2,6-dimethylocta-5,7-dien-4-one
- 2D563ST07L
- 23985-25-3
- UNII-2D563ST07L
- EINECS 245-971-3
- 2,6-Dimethyl-5,7-octadien-4-one
- RJXKHBTYHGBOKV-UHFFFAOYSA-N
- Tagetone
- DTXSID80946836
- NS00084771
- 5,7-Octadien-4-one, 2,6-dimethyl-
-
- Inchi： 1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,7-8H,1,6H2,2-4H3
- InChI Key： RJXKHBTYHGBOKV-UHFFFAOYSA-N
- SMILES： O=C(C=C(C=C)C)CC(C)C
Computed Properties
- Exact Mass: 152.12018
- Monoisotopic Mass: 152.120115
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 175
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Surface Charge: 0
- Tautomer Count: 5
- XLogP3: 3.1
- Topological Polar Surface Area: 17.1
Experimental Properties
- Density: 0.847
- Boiling Point: 222.9°Cat760mmHg
- Flash Point: 86.3°C
- Refractive Index: 1.447
- PSA: 17.07
5,7-Octadien-4-one,2,6-dimethyl- Related Literature
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1. Simple syntheses of the atlantones, the ocimenones, the tagetones, and filifolone from isopreneDavid R. Adams,Surendra P. Bhatnagar,Richard C. Cookson,Robert M. Tuddenham J. Chem. Soc. Perkin Trans. 1 1975 1741
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2. 466. Synthetical studies on terpenoids. Part II. The structure of “tagetone.”E. E. Boehm,V. Thaller,M. C. Whiting J. Chem. Soc. 1963 2535
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3. CCCXLIX.—Olefinic terpene ketones from the volatile oil of flowering Tagetes glandulifera. Part IThomas Gilbert Henry Jones,Frank Berry Smith J. Chem. Soc. Trans. 1925 127 2530
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4. CCCLXV.—Olefinic terpene ketones from the volatile oil of flowering Tagetes glandulifera. Part IIThomas Gilbert Henry Jones J. Chem. Soc. 1926 129 2767
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5. Stereoselective synthesis of (E)-α-hydroxy-1,3-dienes via the reaction of 2,5-dihydrothiophene S,S-dioxides with carbonyl compoundsSachiko Yamada,Hiromasa Suzuki,Hiroyuki Naito,Takashi Nomoto,Hiroaki Takayama J. Chem. Soc. Chem. Commun. 1987 332
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