N-(4-methylcyclohexylidene)hydroxylamine

• ChemBase ID: 58226
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N(=C\1/CCC(CC1)C)/O
• Canonical SMILES: CC1CC/C(=N/O)/CC1
• InChI: InChI=1S/C7H13NO/c1-6-2-4-7(8-9)5-3-6/h6,9H,2-5H2,1H3/b8-7-
• InChIKey: XQARYSVUDNOHMA-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylcyclohexylidene)hydroxylamine
• IUPAC Traditional name: N-(4-methylcyclohexylidene)hydroxylamine
• Synonyms: 4-Methylcyclohexanone oxime

Database IDs

• CAS Number: 4994-13-2
• MDL Number: MFCD04624261
• PubChem SID: 162062989
• PubChem CID: 236590

CALCULATED PROPERTIES

• Molar Refractivity: 36.6177 cm^3
• Polarizability: 14.31213 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 11.963086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7821988
• LogD (pH = 7.4): 1.7846498
• Log P: 1.7846931

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.714

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%