5-(dimethylamino)pentan-2-one

• ChemBase ID: 80377
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: O=C(CCCN(C)C)C
• Canonical SMILES: CN(CCCC(=O)C)C
• InChI: InChI=1S/C7H15NO/c1-7(9)5-4-6-8(2)3/h4-6H2,1-3H3
• InChIKey: HCRLXYVAWDRFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)pentan-2-one
• IUPAC Traditional name: 5-(dimethylamino)pentan-2-one
• Synonyms: 5-(dimethylamino)pentan-2-one; 5-DIMETHYLAMINOPENTANONE-2

Database IDs

• CAS Number: 43018-61-7
• MDL Number: MFCD00048233
• PubChem SID: 162067497
• PubChem CID: 2776063

CALCULATED PROPERTIES

• Acid pKa: 19.011036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7011468
• LogD (pH = 7.4): -1.1310924
• Log P: 0.5234522
• Molar Refractivity: 39.078197 cm^3
• Polarizability: 15.222322 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH