(2H4)prop-1-yne

• ChemBase ID: 136035
• 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: (^2H₄)prop-1-yne
• IUPAC Traditional name: (^2H₄)prop-1-yne
• Synonyms: Propyne-d4; Methylacetylene-d4; 丙炔-d4; 甲基乙炔-d4

Database IDs

• MDL Number: MFCD01073987
• PubChem SID: 162230306
• PubChem CID: 138663

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

• Melting Point: -102.7 °C(lit.)
• Boiling Point: -23.2 °C(lit.)
• Mass Shift: M+4

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 40.04 by atom % calculation
• Linear Formula: CD≡CCD3

DETAILS

Sigma Aldrich - 613878

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.