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40834-42-2 molecular structure
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5-hydroxy-4-methyl-2,5-dihydrofuran-2-one

ChemBase ID: 170820
Molecular Formular: C5H6O3
Molecular Mass: 114.09934
Monoisotopic Mass: 114.03169405
SMILES and InChIs

SMILES:
C1=C(C(OC1=O)O)C
Canonical SMILES:
O=C1C=C(C(O1)O)C
InChI:
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
InChIKey:
XRNPHZPFAWLRNJ-UHFFFAOYSA-N

Cite this record

CBID:170820 http://www.chembase.cn/molecule-170820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-hydroxy-4-methyl-2,5-dihydrofuran-2-one
IUPAC Traditional name
5-hydroxy-4-methyl-5H-furan-2-one
Synonyms
5-Hydroxy-4-methylfuran-2(5H)-one
4-Hydroxy-3-methylbut-2-en-4-olide
4-Methyl-5-hydroxy-2(5H)-furanone
5-Hydroxy-4-methyl-5H-furan-2-one
γ-Hydroxy-β-methylbutenolide
5-Hydroxy-4-methyl-2(5H)-furanone
5-hydroxy-4-methyl-2,5-dihydrofuran-2-one
CAS Number
40834-42-2
MDL Number
MFCD07782086
PubChem SID
164226730
PubChem CID
115301

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4801416  H Acceptors
H Donor LogD (pH = 5.5) 0.41123194 
LogD (pH = 7.4) 0.15306075  Log P 0.41575292 
Molar Refractivity 26.5593 cm3 Polarizability 10.436676 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brownish Yellow Semi Solid expand Show data source
Hydrophobicity(logP)
-0.973 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947030 external link
5-Hydroxy-4-methyl-2(5H)-furanone is a non-halogenated furanone used in studies to verify the mutagenicity of halogen substituted furanones.

REFERENCES

REFERENCES

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  • • Ishiguro, Y. et al.: Environ. Mol. Mutagen., 11, 225 (1988)
  • • Ishiguro, Y. et al.: Environ. Toxicol. Chem., 6, 935 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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