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40594-34-1 molecular structure
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4-(dimethylamino)cyclohexan-1-one

ChemBase ID: 286734
Molecular Formular: C8H15NO
Molecular Mass: 141.2108
Monoisotopic Mass: 141.11536411
SMILES and InChIs

SMILES:
CN(C)C1CCC(=O)CC1
Canonical SMILES:
CN(C1CCC(=O)CC1)C
InChI:
InChI=1S/C8H15NO/c1-9(2)7-3-5-8(10)6-4-7/h7H,3-6H2,1-2H3
InChIKey:
LMBFUMXVHAJSNJ-UHFFFAOYSA-N

Cite this record

CBID:286734 http://www.chembase.cn/molecule-286734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dimethylamino)cyclohexan-1-one
IUPAC Traditional name
4-(dimethylamino)cyclohexan-1-one
Synonyms
4-(Dimethylamino)cyclohexanone
CAS Number
40594-34-1
PubChem SID
180672265
PubChem CID
10374545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10374545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.707481  H Acceptors
H Donor LogD (pH = 5.5) -2.5606253 
LogD (pH = 7.4) -1.2345868  Log P 0.81022227 
Molar Refractivity 41.6437 cm3 Polarizability 16.334124 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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