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

• ChemBase ID: 71655
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(O/C=C(\C=O)/C)C
• Canonical SMILES: C/C(=C/OCC)/C=O
• InChI: InChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3/b6-5-
• InChIKey: KDOAHVPFGIYCEU-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-ethoxy-2-methylprop-2-enal
• IUPAC Traditional name: (2Z)-3-ethoxy-2-methylprop-2-enal
• Synonyms: (2Z)-3-Ethoxy-2-methylacrylaldehyde

Database IDs

• CAS Number: 42588-57-8
• MDL Number: MFCD00006975
• PubChem SID: 162037116
• PubChem CID: 12278948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6491044
• LogD (pH = 7.4): 0.6491044
• Log P: 0.6491044
• Molar Refractivity: 32.2006 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT