N,N-dimethyldecanamine oxide

• ChemBase ID: 2341
• Molecular Formular: C12H27NO
• Molecular Mass: 201.34888
• Monoisotopic Mass: 201.20926449
• SMILES: [N+]([O-])(C)(C)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC[N+](C)(C)[O-]
• InChI: InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
• InChIKey: ZRKZFNZPJKEWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyldecanamine oxide
• IUPAC Traditional name: N,N-dimethyldecanamine oxide
• Synonyms: N,N-Dimethyldecylamine N-oxide solution; Detergent Screening Solution 42/Fluka kit no 66317; N,N-Dimethyldecylamine N-oxide 100 mM solution; N,N-Dimethyldecylamine N-oxide solution; DDAO; N,N-Dimethyldecylamine N-oxide; Decylamine-N,N-Dimethyl-N-Oxide

Database IDs

• CAS Number: 2605-79-0
• EC Number: 220-020-5
• MDL Number: MFCD00082523
• Beilstein Number: 2352550
• PubChem SID: 160965792; 24864980; 46506953; 24864982
• PubChem CID: 62452

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.053651
• LogD (pH = 7.4): 3.05706
• Log P: 3.0571053
• Molar Refractivity: 63.5126 cm^3
• Polarizability: 24.495512 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -5.48
• Solubility (Water): 6.63e-04 g/l

PROPERTIES

Physical Property

• Density: 0.996 g/mL at 20 °C
• Refractive Index: n20/D 1.337
• Absorption Wavelength: λ: 260 nm Amax: 0.05; λ: 280 nm Amax: 0.04
• pH: 7.0-8.5 (25 °C, 0.1 M in H2O)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥99.0% (NT)
• Concentration: 0.1 M in H2O
• Description: non-ionic
• Impurities: ≤0.005% peroxides (as H2O2); ≤0.03% peroxides (as H2O2); insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Ca: ≤500 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1 mg/kg; Fe: ≤5 mg/kg; K: ≤20 mg/kg; K: ≤50 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mg: ≤50 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Mo: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: neat
• Product Line: BioUltra
• Linear Formula: CH3(CH2)9N(O)(CH3)2

DETAILS

DrugBank - DB02613

Drug information: experimental