N-(2,2,4,4-tetramethylpentan-3-ylidene)hydroxylamine

• ChemBase ID: 148296
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: CC(C)(C)C(=NO)C(C)(C)C
• Canonical SMILES: ON=C(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C9H19NO/c1-8(2,3)7(10-11)9(4,5)6/h11H,1-6H3
• InChIKey: BJXJCAMLWINIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,4,4-tetramethylpentan-3-ylidene)hydroxylamine
• IUPAC Traditional name: N-(2,2,4,4-tetramethylpentan-3-ylidene)hydroxylamine
• Synonyms: 2,2,4,4-Tetramethyl-3-pentanone oxime; 2,2,4,4-四甲基-3-戊酮肟

Database IDs

• CAS Number: 7754-22-5
• MDL Number: MFCD00192490
• PubChem SID: 162242472; 24866008
• PubChem CID: 5048472

CALCULATED PROPERTIES

• Acid pKa: 10.704266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7136269
• LogD (pH = 7.4): 3.714593
• Log P: 3.7148325
• Molar Refractivity: 47.4213 cm^3
• Polarizability: 18.727673 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C (subl.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CC(=NOH)C(CH3)3

DETAILS

Sigma Aldrich - 415510

Packaging
1 g in glass bottle