(1,2,3,3-2H4)prop-2-enal

• ChemBase ID: 159531
• Molecular Formular: C3H4O
• Molecular Mass: 56.06326
• Monoisotopic Mass: 56.02621475
• SMILES: C=CC=O
• Canonical SMILES: C=CC=O
• InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
• InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,3-^2H₄)prop-2-enal
• IUPAC Traditional name: (1,2,3,3-^2H₄)prop-2-enal
• Synonyms: 2-Propen-1-one-d4; Acrylaldehyde-d4; Acrylic Aldehyde-d4; Allyl Aldehyde-d4; Aqualin-d4; Magnacide B-d4; Magnacide H-d4; NSC 8819-d4; Prop-2-en-1-al-d4; Propenal-d4; Acrolein-d4DISCONTINUED

Database IDs

• CAS Number: 33984-05-3
• PubChem SID: 162253666
• PubChem CID: 57608826

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.37433103
• LogD (pH = 7.4): 0.37433103
• Log P: 0.37433103
• Molar Refractivity: 16.366 cm^3
• Polarizability: 6.085805 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A191202

Labelled Acrolein. Used in the synthesis of acrylic acid.

REFERENCES

• Cant, N.W., et al.: J. Physical Chem., 75, 2914 (1971)