N-(4-methylpentan-2-ylidene)hydroxylamine

• ChemBase ID: 110710
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CC(C)C/C(=N/O)/C
• Canonical SMILES: CC(C/C(=N/O)/C)C
• InChI: InChI=1S/C6H13NO/c1-5(2)4-6(3)7-8/h5,8H,4H2,1-3H3
• InChIKey: ZKALVNREMFLWAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylpentan-2-ylidene)hydroxylamine
• IUPAC Traditional name: 2-pentanone, 4-methyl-, oxime
• Synonyms: METHYL ISOBUTYL KETOXIME

Database IDs

• CAS Number: 105-44-2
• PubChem SID: 162088964
• PubChem CID: 5354076

CALCULATED PROPERTIES

• Acid pKa: 11.607454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5450727
• LogD (pH = 7.4): 1.5478184
• Log P: 1.5478832
• Molar Refractivity: 33.793 cm^3
• Polarizability: 13.198689 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216001

MP Biomedicals Rare Chemical collection