295493
Propyne
≥99%
Synonym(s):
Allylene, Methylacetylene
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About This Item
Linear Formula:
CH3C≡CH
CAS Number:
Molecular Weight:
40.06
EC Number:
MDL number:
UNSPSC Code:
12162002
PubChem Substance ID:
NACRES:
NA.23
Recommended Products
vapor pressure
204.6 mmHg ( −49.5 °C)
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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Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Flam. Gas 1A - Press. Gas Compr. Gas - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
2A - Gases
WGK
nwg
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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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
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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
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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
Chao Wang et al.
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Contrary to all previous reports, bromoboration of propyne with BBr(3) proceeds in >or=98% syn-selectivity to produce (Z)-2-bromo-1-propenyldibromoborane (1). Although 1 is readily prone to stereoisomerization, it can be converted to the pinacolboronate (2) of >or=98% isomeric purity by treatment with
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
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