1-(dimethylamino)-2-methylpentan-3-one

• ChemBase ID: 68815
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C(C(C(=O)CC)C)N(C)C
• Canonical SMILES: CCC(=O)C(CN(C)C)C
• InChI: InChI=1S/C8H17NO/c1-5-8(10)7(2)6-9(3)4/h7H,5-6H2,1-4H3
• InChIKey: QVWGKOYVOZJNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-methylpentan-3-one
• IUPAC Traditional name: 1-(dimethylamino)-2-methylpentan-3-one
• Synonyms: 1-DiMethylaMino-2-Methylpentan-3-one; (1-N,N-Dimethylamino)-2-methylpentan-3-one

Database IDs

• CAS Number: 51690-03-0
• MDL Number: MFCD13185946
• PubChem SID: 162034545
• PubChem CID: 3048729

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.6034173
• LogD (pH = 7.4): 0.07496882
• Log P: 1.4783132
• Molar Refractivity: 43.5246 cm^3
• Polarizability: 17.06628 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.748022
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%