N,N-dimethyltridecanamine oxide

• ChemBase ID: 156167
• Molecular Formular: C15H33NO
• Molecular Mass: 243.42862
• Monoisotopic Mass: 243.25621468
• SMILES: CCCCCCCCCCCCC[N+](C)(C)[O-]
• Canonical SMILES: CCCCCCCCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C15H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17/h4-15H2,1-3H3
• InChIKey: VHXSGTCOHZCUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyltridecanamine oxide
• IUPAC Traditional name: N,N-dimethyltridecanamine oxide
• Synonyms: N,N-Dimethyltridecylamine N-oxide

Database IDs

• CAS Number: 5960-96-3
• MDL Number: MFCD00144983
• PubChem SID: 24866123; 162250305
• PubChem CID: 37159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.387357
• LogD (pH = 7.4): 4.390766
• Log P: 4.3908114
• Molar Refractivity: 77.3156 cm^3
• Polarizability: 30.030937 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT)
• Description: non-ionic
• Impurities: ≤0.03% peroxides (as H2O2)
• Cation Traces: Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Linear Formula: CH3(CH2)12N(O)(CH3)2