N-(4-tert-butylcyclohexylidene)hydroxylamine

• ChemBase ID: 41173
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C(C1CC/C(=N/O)/CC1)(C)(C)C
• Canonical SMILES: O/N=C/1\CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C10H19NO/c1-10(2,3)8-4-6-9(11-12)7-5-8/h8,12H,4-7H2,1-3H3/b11-9-
• InChIKey: XIOIFAFSEIOPFO-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylcyclohexylidene)hydroxylamine
• IUPAC Traditional name: N-(4-tert-butylcyclohexylidene)hydroxylamine
• Synonyms: 4-(tert-Butyl)cyclohexanone oxime

Database IDs

• CAS Number: 4701-98-8
• MDL Number: MFCD02151978
• PubChem SID: 162045936
• PubChem CID: 223594

CALCULATED PROPERTIES

• Acid pKa: 12.030561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8132863
• LogD (pH = 7.4): 2.8162794
• Log P: 2.816328
• Molar Refractivity: 50.2424 cm^3
• Polarizability: 19.838913 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%