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33279-01-5 molecular structure
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3-oxopentanenitrile

ChemBase ID: 23897
Molecular Formular: C5H7NO
Molecular Mass: 97.11518
Monoisotopic Mass: 97.05276385
SMILES and InChIs

SMILES:
C(#N)CC(=O)CC
Canonical SMILES:
CCC(=O)CC#N
InChI:
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2-3H2,1H3
InChIKey:
KOYWUYIBEXFRFH-UHFFFAOYSA-N

Cite this record

CBID:23897 http://www.chembase.cn/molecule-23897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxopentanenitrile
IUPAC Traditional name
3-oxopentanenitrile
Synonyms
Propanoylacetonitrile
1-Cyanobutan-2-one
3-Oxopentanenitrile
Propionylacetonitrile
3-Oxopentanenitrile
3-氧代戊腈
CAS Number
33279-01-5
MDL Number
MFCD07367087
PubChem SID
160987204
PubChem CID
9920369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9920369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.783388  H Acceptors
H Donor LogD (pH = 5.5) 0.75699276 
LogD (pH = 7.4) 0.756975  Log P 0.756993 
Molar Refractivity 26.1451 cm3 Polarizability 9.871045 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
27-30°C expand Show data source
27-30°C expand Show data source
Boiling Point
30°C expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Harmful/Irritant/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H312-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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