(2Z)-3-(dimethylamino)-2-methylprop-2-enal

• ChemBase ID: 71654
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CN(/C=C(\C=O)/C)C
• Canonical SMILES: O=C/C(=C\N(C)C)/C
• InChI: InChI=1S/C6H11NO/c1-6(5-8)4-7(2)3/h4-5H,1-3H3/b6-4-
• InChIKey: JGAMOQYFDMQPRJ-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(dimethylamino)-2-methylprop-2-enal
• IUPAC Traditional name: (2Z)-3-(dimethylamino)-2-methylprop-2-enal
• Synonyms: (2Z)-3-(Dimethylamino)-2-methylacrylaldehyde

Database IDs

• CAS Number: 19125-76-9
• MDL Number: MFCD00075471
• PubChem SID: 162037115
• PubChem CID: 5919306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.85937154
• LogD (pH = 7.4): 0.2801907
• Log P: 0.35791647
• Molar Refractivity: 34.4276 cm^3
• Polarizability: 12.746525 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT