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108-28-1 molecular structure
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5-methylidene-2,5-dihydrofuran-2-one

ChemBase ID: 129147
Molecular Formular: C5H4O2
Molecular Mass: 96.08406
Monoisotopic Mass: 96.02112937
SMILES and InChIs

SMILES:
C=C1C=CC(=O)O1
Canonical SMILES:
C=C1C=CC(=O)O1
InChI:
InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2
InChIKey:
RNYZJZKPGHQTJR-UHFFFAOYSA-N

Cite this record

CBID:129147 http://www.chembase.cn/molecule-129147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methylidene-2,5-dihydrofuran-2-one
IUPAC Traditional name
protoanemonin
Synonyms
4-Methylenebut-2-en-4-olide
Protoanemonin
5-Methylenefuran-2(5H)-one
CAS Number
108-28-1
PubChem SID
162223444
PubChem CID
66948
Chemspider ID
60307
Wikipedia Title
Protoanemonin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
A&J Pharmtech
AJA-O4331 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7568214  LogD (pH = 7.4) 0.7568214 
Log P 0.7568214  Molar Refractivity 26.0101 cm3
Polarizability 9.508288 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Pale yellow oil expand Show data source
Boiling Point
45 °C (2 hPa) expand Show data source
LD50
190 mg·kg-1 (mouse) expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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