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55090-44-3 molecular structure
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dodecyl(methyl)nitrosoamine

ChemBase ID: 175483
Molecular Formular: C13H28N2O
Molecular Mass: 228.37422
Monoisotopic Mass: 228.22016353
SMILES and InChIs

SMILES:
N(CCCCCCCCCCCC)(C)N=O
Canonical SMILES:
CCCCCCCCCCCCN(N=O)C
InChI:
InChI=1S/C13H28N2O/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16/h3-13H2,1-2H3
InChIKey:
QPUKANZXOGADOB-UHFFFAOYSA-N

Cite this record

CBID:175483 http://www.chembase.cn/molecule-175483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecyl(methyl)nitrosoamine
IUPAC Traditional name
N-nitrosomethyldodecylamine
Synonyms
N-Methyl-N-nitroso-1-dodecanamine
MDNA
Methyldodecylnitrosamine
N-Methyl-N-dodecylnitrosamine
N-Nitrosomethyldodecylamine
Nitrosomethyldodecylamine
N-Nitroso-N-methyl-N-dodecylamine
CAS Number
55090-44-3
PubChem SID
164231393
PubChem CID
41320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N529935 external link Add to cart
PubChem 41320 external link
Data Source Data ID Price
TRC
N529935 external link Add to cart Please log in.
Data Source Data ID
PubChem 41320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9184365  LogD (pH = 7.4) 4.919054 
Log P 4.919062  Molar Refractivity 70.7321 cm3
Polarizability 27.143711 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow to Pale Brown Oil expand Show data source
Storage Condition
Amber Vial, Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N529935 external link
N-Nitroso-N-methyl-N-dodecylamine is a nitroso compound with carcinogenic potency.

REFERENCES

REFERENCES

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  • • Singer, S., et al.: J. Med. Chem., 28, 1088 (1985)
  • • Gonzalez-Mancebo, S., et al.: Mutat. Res., 558, 45 (1985)
  • • Luan, F., et al.: Chem. Res. Toxicol., 18, 198 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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