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2873-50-9 | 1,2,3-Butatriene (9CI)
CAS No: 2873-50-9 Catalog No: AG002WAV MDL No:
Product Description
Catalog Number:
AG002WAV
Chemical Name:
1,2,3-Butatriene (9CI)
CAS Number:
2873-50-9
Molecular Formula:
C4H4
Molecular Weight:
52.0746
IUPAC Name:
buta-1,2,3-triene
InChI:
InChI=1S/C4H4/c1-3-4-2/h1-2H2
InChI Key:
WHVXVDDUYCELKP-UHFFFAOYSA-N
SMILES:
C=C=C=C
Properties
Complexity:
50.1
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
52.031g/mol
Formal Charge:
0
Heavy Atom Count:
4
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
52.076g/mol
Monoisotopic Mass:
52.031g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
Literature
| Title | Journal |
|---|---|
| Frustrated Lewis pair addition to conjugated diynes: formation of zwitterionic 1,2,3-butatriene derivatives. | Dalton transactions (Cambridge, England : 2003) 20120814 |
| Quantum dynamics through conical intersections: combining effective modes and quadratic couplings. | The journal of physical chemistry. A 20120322 |
| Synthesis of the butatriene C4 function: methodology and applications. | Chemical reviews 20120314 |
| Structure and hydration of the C4H4●+ ion formed by electron impact ionization of acetylene clusters. | The Journal of chemical physics 20110528 |
| Formation of C4H4(•+) from the pyridine radical cation: a theoretical mechanistic and kinetic study. | The journal of physical chemistry. A 20110414 |
| Dehydro[12]annulenes: structures, energetics, and dynamic processes. | The Journal of organic chemistry 20110121 |
| Can (pi)6 + (pi)4 = 10? Exploring cycloaddition routes to highly unsaturated 10-membered rings. | Journal of the American Chemical Society 20100623 |
| Partially fluorinated butatrienes: a coupled cluster study. | The journal of physical chemistry. A 20100318 |
| Viscous properties of isotropic fluids composed of linear molecules: departure from the classical Navier-Stokes theory in nano-confined geometries. | Physical review. E, Statistical, nonlinear, and soft matter physics 20091001 |
| Cyclic versus linear isomers produced by reaction of the methylidyne radical (CH) with small unsaturated hydrocarbons. | Journal of the American Chemical Society 20090128 |
| A quantum-classical approach to the molecular dynamics of butatriene cation with a realistic model Hamiltonian. | Physical chemistry chemical physics : PCCP 20081114 |
| Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: a computational study. Part I. | Physical chemistry chemical physics : PCCP 20061207 |
| Ab initio/Rice-Ramsperger-Kassel-Marcus study of the singlet C4H4 potential energy surface and of the reactions of C2(X1 Sigmag+) with C4H4(X1A1g) and C(1D) with C3H4 (allene and methylacetylene). | The Journal of chemical physics 20061007 |
| Butatrienes as extended alkenes: barriers to internal rotation and substitution effects on the stabilities of the ground states and transition states. | The journal of physical chemistry. A 20060608 |
| Reaction dynamics of carbon-bearing radicals in circumstellar envelopes of carbon stars. | Faraday discussions 20060101 |
| C-C coupling reactions in the coordination sphere of rhodium(I) and rhodium(III): New routes for the di- and trimerization of terminal alkynes. | Dalton transactions (Cambridge, England : 2003) 20050421 |
| Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)-ene. | Chemical communications (Cambridge, England) 20040921 |
| A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets. | Faraday discussions 20040101 |
| Twin-rotor system created on a [4]radialene frame. | Organic letters 20030918 |
| Unusual pathways for metal-assisted C[bond]C and C[bond]P coupling reactions using allenylidenerhodium complexes as precursors. | Journal of the American Chemical Society 20020619 |
| Reactions of the allenylidenes trans-[IrCl[=C=C=C(ph)R](PiPr3)2] with electrophiles: generation of butatriene-, carbene-, and carbyne- iridium complexes. | Chemistry (Weinheim an der Bergstrasse, Germany) 20011105 |
| Photorearrangement of vinylidenecyclopropanes to 1,2,3-butatriene derivatives. | Organic letters 20010222 |
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