(2E)-3-[4-(diethylamino)phenyl]prop-2-enal

• ChemBase ID: 158644
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: CCN(CC)c1ccc(cc1)/C=C/C=O
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C=O)CC
• InChI: InChI=1S/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+
• InChIKey: JXXOTBSUZDDHLT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(diethylamino)phenyl]prop-2-enal
• IUPAC Traditional name: (2E)-3-[4-(diethylamino)phenyl]prop-2-enal
• Synonyms: trans-4-(Diethylamino)cinnamaldehyde

Database IDs

• CAS Number: 22411-59-2
• MDL Number: MFCD00075132
• PubChem SID: 162252780; 24860546
• PubChem CID: 5375106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4532213
• LogD (pH = 7.4): 2.7925158
• Log P: 2.7991297
• Molar Refractivity: 66.0603 cm^3
• Polarizability: 24.283136 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-36/37/39

Product Information

• Purity: 98%
• Linear Formula: (C2H5)2NC6H4CH=CHCHO

DETAILS

Sigma Aldrich - 338494

Packaging
1 g in glass bottle
250 mg in glass bottle