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15178-71-9 molecular structure
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N,N-dimethylundecanamine oxide

ChemBase ID: 5287
Molecular Formular: C13H29NO
Molecular Mass: 215.37546
Monoisotopic Mass: 215.22491455
SMILES and InChIs

SMILES:
[N+]([O-])(C)(C)CCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCC[N+](C)(C)[O-]
InChI:
InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3
InChIKey:
OZHBUVQCJMARBN-UHFFFAOYSA-N

Cite this record

CBID:5287 http://www.chembase.cn/molecule-5287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethylundecanamine oxide
IUPAC Traditional name
N,N-dimethylundecanamine oxide
Synonyms
N,N-Dimethylundecylamine N-oxide
UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
N,N-二甲基十一烷基胺 N-氧化物
CAS Number
15178-71-9
MDL Number
MFCD00144984
Beilstein Number
2355011
PubChem SID
24863903
160968716
24866138
99444117
PubChem CID
4112111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
LogD (pH = 7.4) 3.5016286  Log P 3.501674 
Molar Refractivity 68.1136 cm3 Polarizability 26.340405 Å3
Polar Surface Area 26.88 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.4982197 
Log P 1.78  LOG S -5.88 
Solubility (Water) 2.84e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
129-131 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
97% expand Show data source
Description
non-ionic expand Show data source
Impurities
≤0.03% peroxides (as H2O2) expand Show data source
Cation Traces
Ca: ≤500 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤50 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤500 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤200 mg/kg expand Show data source
Linear Formula
CH3(CH2)10N(O)(CH3)2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB07646 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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