N-(4,4-diethoxybutyl)formamide

• ChemBase ID: 167107
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C(C(OCC)OCC)CCNC=O
• Canonical SMILES: O=CNCCCC(OCC)OCC
• InChI: InChI=1S/C9H19NO3/c1-3-12-9(13-4-2)6-5-7-10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)
• InChIKey: ROEHXSQEPBAIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,4-diethoxybutyl)formamide
• IUPAC Traditional name: N-(4,4-diethoxybutyl)formamide
• Synonyms: N-(4,4-Diethoxybutyl)-formamide

Database IDs

• CAS Number: 220803-77-0
• PubChem SID: 162261240
• PubChem CID: 71315982

CALCULATED PROPERTIES

• Acid pKa: 16.3495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43885237
• LogD (pH = 7.4): 0.43885294
• Log P: 0.43885294
• Molar Refractivity: 50.8143 cm^3
• Polarizability: 19.927256 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D441885

Used in the preparation of a gamma-methylaminobuteraldehyde precursor.