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463-04-7 molecular structure
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pentyl nitrite

ChemBase ID: 110793
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
CCCCCON=O
Canonical SMILES:
CCCCCON=O
InChI:
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
InChIKey:
CSDTZUBPSYWZDX-UHFFFAOYSA-N

Cite this record

CBID:110793 http://www.chembase.cn/molecule-110793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentyl nitrite
IUPAC Traditional name
amyl nitrite
Synonyms
1-NITROPENTANE
Isoamyl nitrite
Nitramyl
3-methyl-1-nitrosooxybutane
Pentyl alcohol nitrite(ambiguous)
Nitrous acid, pentyl ester(ambiguous)
poppers (colloquial, street slang)
Amyl nitrite
CAS Number
463-04-7
110-46-3
EC Number
207-332-7
PubChem SID
162096005
PubChem CID
10026
CHEBI ID
55344
ATC CODE
V03AB22
Chemspider ID
9632
DrugBank ID
DB01612
KEGG ID
D00517
Unique Ingredient Identifier
5N0U5TUC9Z
Wikipedia Title
Amyl_nitrite

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05216361 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.312566  LogD (pH = 7.4) 2.312566 
Log P 2.312566  Molar Refractivity 31.6786 cm3
Polarizability 11.716929 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Low in water expand Show data source
Apperance
Colourless liquid expand Show data source
Boiling Point
99°C expand Show data source
Flash Point
21 °C expand Show data source
Density
0.872 g/cm3, liquid (25 °C) expand Show data source
RTECS
NT0187500 expand Show data source
RA1140000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:11-20/22 expand Show data source
Safety Statements
S:16-24-46 expand Show data source
Main Hazard
vasodilator expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05216361 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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