295493
Propyne
≥99%
Synonym(s):
Allylene, Methylacetylene
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About This Item
Linear Formula:
CH3C≡CH
CAS Number:
Molecular Weight:
40.06
NACRES:
NA.23
PubChem Substance ID:
UNSPSC Code:
12162002
EC Number:
200-828-4
MDL number:
InChI key
MWWATHDPGQKSAR-UHFFFAOYSA-N
InChI
1S/C3H4/c1-3-2/h1H,2H3
SMILES string
CC#C
vapor pressure
204.6 mmHg ( −49.5 °C)
assay
≥99%
bp
−23.2 °C (lit.)
mp
−102.7 °C (lit.)
Quality Level
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Other Notes
The use of brass control valve Z146021 or brass regulator Z513539 is recommended.
signalword
Danger
hcodes
Hazard Classifications
Flam. Gas 1A - Press. Gas Compr. Gas - STOT SE 3
target_organs
Respiratory system
Storage Class
2A - Gases
wgk
nwg
ppe
Eyeshields, Faceshields, Gloves, multi-purpose combination respirator cartridge (US)
Regulatory Information
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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
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
Chao Wang et al.
Organic letters, 11(18), 4092-4095 (2009-08-22)
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
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