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Merck

295493

Sigma-Aldrich

Propyne

≥99%

Sinónimos:

Allylene, Methylacetylene

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About This Item

Fórmula lineal:
CH3C≡CH
Número de CAS:
Peso molecular:
40.06
EC Number:
MDL number:
UNSPSC Code:
12162002
PubChem Substance ID:
NACRES:
NA.23

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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signalword

Danger

Hazard Classifications

Flam. Gas 1A - Press. Gas Compr. Gas - STOT SE 3

target_organs

Respiratory system

Storage Class

2A - Gases

wgk_germany

nwg

ppe

Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)


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Lourdes Gracia et al.
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
Alessandra M Tavares et al.
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
Lili Zhang et al.
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
A I Strom et al.
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
Yongping Zhang et al.
Langmuir : the ACS journal of surfaces and colloids, 29(6), 1868-1874 (2013-01-19)
To achieve silicon functionalization for the development of hybrid devices, multifunctional molecules may be employed to attach to the silicon surfaces. It is important to get a fundamental understanding about the molecule/silicon interface chemistry and the binding configuration. The surface

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