(2E,4E)-5-[4-(diethylamino)phenyl]penta-2,4-dienal

• ChemBase ID: 167312
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: c1c(ccc(c1)/C=C/C=C/C=O)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C=C/C=O)CC
• InChI: InChI=1S/C15H19NO/c1-3-16(4-2)15-11-9-14(10-12-15)8-6-5-7-13-17/h5-13H,3-4H2,1-2H3/b7-5+,8-6+
• InChIKey: LOIWDLDCDYBXOK-KQQUZDAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4E)-5-[4-(diethylamino)phenyl]penta-2,4-dienal
• IUPAC Traditional name: (2E,4E)-5-[4-(diethylamino)phenyl]penta-2,4-dienal
• Synonyms: (2E,4E)-5-[4-(Diethylamino)phenyl]-2,4-pentadienal; (E,E)-5-[4-(Diethylamino)phenyl]penta-2,4-dienal

Database IDs

• CAS Number: 868161-59-5
• PubChem SID: 162261445
• PubChem CID: 21953970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9386687
• LogD (pH = 7.4): 3.3185248
• Log P: 3.3263454
• Molar Refractivity: 76.3789 cm^3
• Polarizability: 27.742188 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D443665

(E,E)-5-[4-(Diethylamino)phenyl]penta-2,4-dienal is used in polymerization process.

REFERENCES

• Innocenzi, P., et al.: J. Mater Chem., 15, 3821 (2005)
• Cai, Y., et al.: Polymer, 2006, 47, 6560 (2005)