prop-1-yne

• ChemBase ID: 89346
• Molecular Formular: C3H4
• Molecular Mass: 40.06386
• Monoisotopic Mass: 40.03130013
• SMILES: C#CC
• Canonical SMILES: CC#C
• InChI: InChI=1S/C3H4/c1-3-2/h1H,2H3
• InChIKey: MWWATHDPGQKSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-1-yne
• IUPAC Traditional name: propyne
• Synonyms: Propyne; Propyne; Methylacetylene; Methyl acetylene; Methylacetylene; 丙炔

Database IDs

• CAS Number: 74-99-7
• EC Number: 200-828-4
• MDL Number: MFCD00036235
• PubChem SID: 24871730; 162076226; 24857789
• PubChem CID: 6335
• CHEMBL: 116902
• Wikipedia Title: Methylacetylene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9902771
• LogD (pH = 7.4): 0.9902771
• Log P: 0.9902771
• Molar Refractivity: 14.0668 cm^3
• Polarizability: 5.1768904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: gas
• Melting Point: -102.7 °C(lit.); -102.7°C
• Boiling Point: -23.2 °C(lit.); -23.2°C
• Flash Point: -51 °C; -51°C; -59.8 °F
• Density: 0.53 g/cm3
• Vapor Pressure: 204.6 mmHg ( -49.5 °C)

Safety Information

• Storage Warning: Extremely Flammable/Irritant
• RTECS: UK4250000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1954
• German water hazard class: nwg
• Hazard Class: 2.1
• Risk Statements: 11-37-43
• Safety Statements: 16-36-37-38
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H220-H280-H335
• GHS Precautionary statements: P210-P261-P410 + P403
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1954 2.1

Product Information

• Purity: ≥99%; 98%
• Linear Formula: CH3C≡CH

DETAILS

Sigma Aldrich - 480983

Packaging
25, 100 g in Sure-Pac™
Recommended products
Brass hose adapter Z146811 or brass body mini gas regulator Z513539 is recommended.

Sigma Aldrich - 295493

Packaging
25, 100 g in Sure-Pac™
Recommended products
The use of brass control valve Z146021 or brass regulator Z513539 is recommended.