5,5-diethoxypentanal

• ChemBase ID: 167267
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C(CCC(OCC)OCC)C=O
• Canonical SMILES: CCOC(OCC)CCCC=O
• InChI: InChI=1S/C9H18O3/c1-3-11-9(12-4-2)7-5-6-8-10/h8-9H,3-7H2,1-2H3
• InChIKey: UESDQYPGTJOMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethoxypentanal
• IUPAC Traditional name: 5,5-diethoxypentanal
• Synonyms: 5,5-Diethoxy-pentanal; 5,5-Diethoxypentanal

Database IDs

• CAS Number: 79893-96-2
• PubChem SID: 162261400
• PubChem CID: 11084372

CALCULATED PROPERTIES

• Acid pKa: 14.861205
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1779761
• LogD (pH = 7.4): 1.1779761
• Log P: 1.1779761
• Molar Refractivity: 47.6158 cm^3
• Polarizability: 18.776167 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Toluene
• Apperance: Clear Oil