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1073-79-6 molecular structure
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2,6-dimethyloxan-4-one

ChemBase ID: 92453
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
O1C(CC(=O)CC1C)C
Canonical SMILES:
CC1OC(C)CC(=O)C1
InChI:
InChI=1S/C7H12O2/c1-5-3-7(8)4-6(2)9-5/h5-6H,3-4H2,1-2H3
InChIKey:
FZXBJPDVINOGBR-UHFFFAOYSA-N

Cite this record

CBID:92453 http://www.chembase.cn/molecule-92453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyloxan-4-one
IUPAC Traditional name
2,6-dimethyloxan-4-one
Synonyms
2,6-dimethyloxan-4-one
2,6-Dimethyl-tetrahydro-pyran-4-one
2,6-Dimethyl-4-oxotetrahydro-2H-pyran
2,6-Dimethyltetrahydro-4H-pyran-4-one 97%
CAS Number
1073-79-6
MDL Number
MFCD01693965
PubChem SID
162079151
PubChem CID
70626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.407093  H Acceptors
H Donor LogD (pH = 5.5) 0.9406628 
LogD (pH = 7.4) 0.9406628  Log P 0.9406628 
Molar Refractivity 34.3255 cm3 Polarizability 13.668409 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)
Hydrophobicity(logP)
0.581 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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