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119124-53-7 molecular structure
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3-methyloxan-4-one

ChemBase ID: 287665
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
O=C1C(C)COCC1
Canonical SMILES:
O=C1CCOCC1C
InChI:
InChI=1S/C6H10O2/c1-5-4-8-3-2-6(5)7/h5H,2-4H2,1H3
InChIKey:
PGPWMORFOPRGCA-UHFFFAOYSA-N

Cite this record

CBID:287665 http://www.chembase.cn/molecule-287665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyloxan-4-one
IUPAC Traditional name
3-methyloxan-4-one
Synonyms
3-Methyldihydro-2H-pyran-4(3H)-one
3-methyl-tetrahydropyran-4-one
CAS Number
119124-53-7
MDL Number
MFCD13193744
PubChem SID
180673196
PubChem CID
14170926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14170926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.184929  H Acceptors
H Donor LogD (pH = 5.5) 0.65049905 
LogD (pH = 7.4) 0.65049905  Log P 0.65049905 
Molar Refractivity 30.0624 cm3 Polarizability 11.834835 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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