2,2-dimethoxy-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 42519
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(N1CCCCC1)C(OC)OC
• Canonical SMILES: COC(C(=O)N1CCCCC1)OC
• InChI: InChI=1S/C9H17NO3/c1-12-9(13-2)8(11)10-6-4-3-5-7-10/h9H,3-7H2,1-2H3
• InChIKey: WQAKEXCQFZNEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethoxy-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2-dimethoxy-1-(piperidin-1-yl)ethanone
• Synonyms: 2,2-Dimethoxy-1-piperidino-1-ethanone; 1-(Dimethoxyacetyl)piperidine; 2,2-Dimethoxy-1-(piperidin-1-yl)ethan-1-one

Database IDs

• CAS Number: 16695-59-3
• MDL Number: MFCD08689667
• PubChem SID: 162047282
• PubChem CID: 10856222

CALCULATED PROPERTIES

• Acid pKa: 14.829386
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4476952
• LogD (pH = 7.4): 0.4476952
• Log P: 0.4476952
• Molar Refractivity: 48.8043 cm^3
• Polarizability: 19.212313 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72 °C @ 0.01 mBar; 72°C/0.01mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%