295493
Propyne
≥99%
Synonym(s):
Allylene, Methylacetylene
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About This Item
Recommended Products
vapor pressure
204.6 mmHg ( −49.5 °C)
Quality Level
assay
≥99%
bp
−23.2 °C (lit.)
mp
−102.7 °C (lit.)
SMILES string
CC#C
InChI
1S/C3H4/c1-3-2/h1H,2H3
InChI key
MWWATHDPGQKSAR-UHFFFAOYSA-N
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Hazard Classifications
Flam. Gas 1A - Press. Gas Compr. Gas - STOT SE 3
target_organs
Respiratory system
Storage Class
2A - Gases
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The journal of physical chemistry. A, 112(8), 1808-1816 (2008-02-07)
Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A' ') with propyne have been investigated theoretically by density functional theory (DFT) methods. The geometries, energetic values, and bonding features of all
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 64(2), 412-417 (2005-12-07)
The present manuscript reports a systematic investigation of the basis set dependence of some properties of hydrogen-bonded (pi type) complexes formed by propyne and a HX molecule, where X=F, Cl and CN. The calculations have been performed at Hartree-Fock, MP2
Journal of molecular modeling, 17(12), 3173-3181 (2011-03-03)
A detailed doublet potential energy surface for the reaction of CH with CH(3)CCH is investigated at the B3LYP/6-311G(d,p) and G3B3 (single-point) levels. Various possible reaction pathways are probed. It is shown that the reaction is initiated by the addition of
The journal of physical chemistry. A, 124(22), 4471-4483 (2020-05-14)
Parahydrogen (pH2) quantum solids are excellent matrix isolation hosts for studying the rovibrational dynamics and nuclear spin conversion (NSC) kinetics of molecules containing indistinguishable nuclei with nonzero spin. The relatively slow NSC kinetics of propyne (CH3CCH) isolated in solid pH2
Journal of computational chemistry, 32(6), 1170-1177 (2011-03-10)
The reaction mechanism of Pd(0)-catalyzed methylacetylene bisselenation reaction is investigated by using the density functional method. The overall reaction mechanism involves the oxidative addition, insertion, and reductive elimination steps. The regioselectivity has been investigated for the methylacetylene insertion into Pd-Se
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