5,5-diethoxypentan-1-ol

• ChemBase ID: 167268
• Molecular Formular: C9H20O3
• Molecular Mass: 176.2533
• Monoisotopic Mass: 176.1412445
• SMILES: C(CCCC(OCC)OCC)O
• Canonical SMILES: OCCCCC(OCC)OCC
• InChI: InChI=1S/C9H20O3/c1-3-11-9(12-4-2)7-5-6-8-10/h9-10H,3-8H2,1-2H3
• InChIKey: AZBTXPVBSQJJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-diethoxypentan-1-ol
• IUPAC Traditional name: 5,5-diethoxypentan-1-ol
• Synonyms: 5,5-Diethoxy-1-pentanol; 5-Hydroxy-valeraldehyde Diethyl Acetal; 5,5-Diethoxypentan-1-ol

Database IDs

• CAS Number: 18545-17-0
• PubChem SID: 162261401
• PubChem CID: 13651251

CALCULATED PROPERTIES

• Acid pKa: 16.843834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2201555
• LogD (pH = 7.4): 1.2201555
• Log P: 1.2201555
• Molar Refractivity: 48.8045 cm^3
• Polarizability: 19.319328 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol