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4208-57-5 molecular structure
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1-(furan-2-yl)butan-1-one

ChemBase ID: 87596
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
o1cccc1C(=O)CCC
Canonical SMILES:
CCCC(=O)c1ccco1
InChI:
InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChIKey:
GONWJZJNVDRECJ-UHFFFAOYSA-N

Cite this record

CBID:87596 http://www.chembase.cn/molecule-87596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-yl)butan-1-one
IUPAC Traditional name
1-(furan-2-yl)butan-1-one
Synonyms
2-Butanoylfuran
1-(2-Furyl)butan-1-one 97%
1-(2-Furyl)-1-butanone
2-Butyrylfuran
2-丁酰呋喃
CAS Number
4208-57-5
EC Number
None
MDL Number
MFCD00046111
PubChem SID
162074636
PubChem CID
228588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 228588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.606484  H Acceptors
H Donor LogD (pH = 5.5) 1.7362444 
LogD (pH = 7.4) 1.7362444  Log P 1.7362444 
Molar Refractivity 38.0796 cm3 Polarizability 14.621922 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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