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4549-44-4 molecular structure
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butyl(ethyl)nitrosoamine

ChemBase ID: 131775
Molecular Formular: C6H14N2O
Molecular Mass: 130.18816
Monoisotopic Mass: 130.11061308
SMILES and InChIs

SMILES:
CCCCN(CC)N=O
Canonical SMILES:
CCCCN(N=O)CC
InChI:
InChI=1S/C6H14N2O/c1-3-5-6-8(4-2)7-9/h3-6H2,1-2H3
InChIKey:
ZGMCNGHHUQZNIH-UHFFFAOYSA-N

Cite this record

CBID:131775 http://www.chembase.cn/molecule-131775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl(ethyl)nitrosoamine
IUPAC Traditional name
N-nitrosoethyl-N-butylamine
Synonyms
N-Ethyl-N-nitroso-1-butanamine
N-ethyl-N-nitrosobutylamine
Butylethylnitrosamine
Ethyl-n-butylnitrosamine
N-Butyl-N-ethylnitrosamine
N-Ethyl-N-butylnitrosamine
N-Nitroso-N-butyl-N-ethylamine
N-Nitrosoethyl-n-butylamine
Nitrosobutylethylamine
N-Nitroso-N-ethylbutylamine
Ethylbutylnitrosamine
N-Nitroso-N-ethylbutylamine
CAS Number
4549-44-4
MDL Number
MFCD00015379
PubChem SID
162226052
24897493
PubChem CID
20680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7188225  LogD (pH = 7.4) 1.7193145 
Log P 1.7193208  Molar Refractivity 38.6727 cm3
Polarizability 14.25424 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>199.4 °F expand Show data source
>93 °C expand Show data source
RTECS
EO5075000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - N1508 external link
包装
10 mL in glass bottle
Toronto Research Chemicals - N525810 external link
A nitrosoamine compound that shows carcinogenic effect.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Habib, S., et al.: Oncol. Rep., 5, 965 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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