Cas no 16607-77-5 (1,3,7-Octatrien-5-yne)
1,3,7-Octatrien-5-yne structure
Product Name:1,3,7-Octatrien-5-yne
1,3,7-Octatrien-5-yne Chemical and Physical Properties
Names and Identifiers
-
- 1,3,7-Octatrien-5-yne
- octa-1,3,7-trien-5-yne
- LogP
- 16607-77-5
- DTXSID50340968
-
- Inchi： 1S/C8H8/c1-3-5-7-8-6-4-2/h3-5,7H,1-2H2
- InChI Key： DYQVQSUVEDCHDD-UHFFFAOYSA-N
- SMILES： C(=CC#CC=C)C=C
Computed Properties
- Exact Mass: 104.06264
- Monoisotopic Mass: 104.062600255g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 8
- Rotatable Bond Count: 1
- Complexity: 159
- 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
- XLogP3: 2.9
- Topological Polar Surface Area: 0?2
Experimental Properties
- Density: 0.9155 (estimate)
- Boiling Point: 130.31°C (rough estimate)
- Flash Point: 24.561°C
- Refractive Index: 1.4770 (estimate)
- PSA: 0
1,3,7-Octatrien-5-yne Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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