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1482-91-3 | 1,3,5,7-Octatetraene
CAS No: 1482-91-3 Catalog No: AG001FJ3 MDL No:
Product Description
Catalog Number:
AG001FJ3
Chemical Name:
1,3,5,7-Octatetraene
CAS Number:
1482-91-3
Molecular Formula:
C8H10
Molecular Weight:
106.1650
IUPAC Name:
octa-1,3,5,7-tetraene
InChI:
InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h3-8H,1-2H2
InChI Key:
VXQUABLSXKFKLO-UHFFFAOYSA-N
SMILES:
C=CC=CC=CC=C
Properties
Complexity:
100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
106.078g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
106.168g/mol
Monoisotopic Mass:
106.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| TD-CI simulation of the strong-field ionization of polyenes. | The journal of physical chemistry. A 20120705 |
| Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory. | Journal of computational chemistry 20120315 |
| Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach: two-photon absorption spectra. | The Journal of chemical physics 20120214 |
| Thermal reaction of [3,4]-benzo-8-substituted-3Z,5Z,7E-octatetraenes and quantum-chemical study of the (8π,6π)-electrocyclisation. | Organic & biomolecular chemistry 20111007 |
| Excited-state dynamics of trans,trans-1,3,5,7-octatetraene: estimation of decay rate constants of 1(1)B(u) ⇝ 2(1)A(g) and 2(1)A(g) ⇝ 1(1)A(g) internal conversions. | The journal of physical chemistry. A 20110818 |
| The lowest singlet states of octatetraene revisited. | The Journal of chemical physics 20110514 |
| Internal energy of molecules ejected due to energetic C60 bombardment. | Analytical chemistry 20090315 |
| Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules. | Journal of molecular modeling 20080801 |
| New contributions to the photophysical model for all-trans-polyenes from ttbP4, a nonphotolabile octatetraene. | The Journal of chemical physics 20080314 |
| Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding. | Physical chemistry chemical physics : PCCP 20080128 |
| An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies. | Chemistry (Weinheim an der Bergstrasse, Germany) 20060220 |
| On the photophysics of all-trans polyenes: hexatriene versus octatetraene. | The Journal of chemical physics 20060121 |
| Synthesis of four isomers of parinaric acid. | Chemistry and physics of lipids 20040901 |
| Density functional calculations of the vibronic structure of electronic absorption spectra. | The Journal of chemical physics 20040222 |
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