2-methyl-6-oxohepta-2,4-dienal

• ChemBase ID: 77783
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: O=C/C(=C/C=C/C(=O)C)/C
• Canonical SMILES: O=C/C(=C/C=C/C(=O)C)/C
• InChI: InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3
• InChIKey: FDZCRHSDRBSPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-oxohepta-2,4-dienal
• IUPAC Traditional name: 2-methyl-6-oxohepta-2,4-dienal
• Synonyms: 2-Methyl-6-oxohept-2,4-dieneal

Database IDs

• CAS Number: 195991-40-3
• PubChem SID: 162042650
• PubChem CID: 10129991

CALCULATED PROPERTIES

• Acid pKa: 19.731499
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0528611
• LogD (pH = 7.4): 1.0528611
• Log P: 1.0528611
• Molar Refractivity: 41.9084 cm^3
• Polarizability: 15.125729 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant