non-6-enal

• ChemBase ID: 125522
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: O=CCCCC/C=C/CC
• Canonical SMILES: O=CCCCC/C=C/CC
• InChI: InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3
• InChIKey: RTNPCOBSXBGDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-6-enal
• IUPAC Traditional name: non-6-enal
• Synonyms: 6-Nonenal; 6-Nonenal

Database IDs

• CAS Number: 6728-35-4
• PubChem SID: 162219872
• PubChem CID: 5283338
• Wikipedia Title: 6-Nonenal

CALCULATED PROPERTIES

• Acid pKa: 15.509167
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6240642
• LogD (pH = 7.4): 2.6240642
• Log P: 2.6240642
• Molar Refractivity: 45.0678 cm^3
• Polarizability: 17.15133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.63 g/L in water
• Apperance: Colorless liquid
• Boiling Point: 62-63 °C at 2 mmHg
• Flash Point: 113°C (235.4°F)
• Density: 0.841 g/cm^3

Safety Information

• Main Hazard: Irritant