N,N-dimethyloctanamine oxide

• ChemBase ID: 137588
• Molecular Formular: C10H23NO
• Molecular Mass: 173.29572
• Monoisotopic Mass: 173.17796436
• SMILES: CCCCCCCC[N+](C)(C)[O-]
• Canonical SMILES: CCCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C10H23NO/c1-4-5-6-7-8-9-10-11(2,3)12/h4-10H2,1-3H3
• InChIKey: RSVIRMFSJVHWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyloctanamine oxide
• IUPAC Traditional name: N,N-dimethyloctanamine oxide
• Synonyms: N,N--Dimethyloctylamine N-oxide; Detergent Screening Solution 40/Fluka kit no 66317; N,N-Dimethyloctylamine N-oxide solution; N,N-Dimethyloctylamine N-oxide 100 mM solution; N-氧代-N,N-二甲基-1-辛胺

Database IDs

• CAS Number: 2605-78-9
• MDL Number: MFCD00075473
• Beilstein Number: 2039368
• PubChem SID: 162231850; 24865813
• PubChem CID: 62451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1645138
• LogD (pH = 7.4): 2.1679227
• Log P: 2.167968
• Molar Refractivity: 54.3106 cm^3
• Polarizability: 20.80678 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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; Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 99%
• Description: non-ionic
• Impurities: ≤0.03% peroxides (as H2O2)
• Cation Traces: Ca: ≤10 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: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 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)7N(O)(CH3)2