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426250-36-4 molecular structure
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4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one

ChemBase ID: 59540
Molecular Formular: C12H12O3
Molecular Mass: 204.22188
Monoisotopic Mass: 204.07864424
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o1)CC)ccc(c2C)O
Canonical SMILES:
CCc1cc(=O)oc2c1ccc(c2C)O
InChI:
InChI=1S/C12H12O3/c1-3-8-6-11(14)15-12-7(2)10(13)5-4-9(8)12/h4-6,13H,3H2,1-2H3
InChIKey:
KZHWXVVQAXXHQS-UHFFFAOYSA-N

Cite this record

CBID:59540 http://www.chembase.cn/molecule-59540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-7-hydroxy-8-methyl-2H-chromen-2-one
IUPAC Traditional name
4-ethyl-7-hydroxy-8-methylchromen-2-one
Synonyms
4-Ethyl-7-hydroxy-8-methyl-2H-chromen-2-one
CAS Number
426250-36-4
MDL Number
MFCD02222273
PubChem SID
162064303
PubChem CID
5322322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5322322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.2367325  H Acceptors
H Donor LogD (pH = 5.5) 2.7363882 
LogD (pH = 7.4) 2.678503  Log P 2.737179 
Molar Refractivity 57.4537 cm3 Polarizability 21.751171 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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