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MFCD00069423 molecular structure
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1,1-dichloro-3,3-dimethylbutan-2-one

ChemBase ID: 91431
Molecular Formular: C6H10Cl2O
Molecular Mass: 169.049
Monoisotopic Mass: 168.0108703
SMILES and InChIs

SMILES:
ClC(C(=O)C(C)(C)C)Cl
Canonical SMILES:
ClC(C(=O)C(C)(C)C)Cl
InChI:
InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
InChIKey:
UDWZXMQIEHAAQT-UHFFFAOYSA-N

Cite this record

CBID:91431 http://www.chembase.cn/molecule-91431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-dichloro-3,3-dimethylbutan-2-one
IUPAC Traditional name
dichloropinacolin
Synonyms
1,1-Dichloro-3,3-dimethylbutan-2-one
MDL Number
MFCD00069423
PubChem SID
162078130
PubChem CID
31432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 31432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.633725  H Acceptors
H Donor LogD (pH = 5.5) 3.1873446 
LogD (pH = 7.4) 3.1873446  Log P 3.1873446 
Molar Refractivity 39.873 cm3 Polarizability 15.598086 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50 - 52°C expand Show data source
Hydrophobicity(logP)
2.425 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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