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123214-39-1 molecular structure
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4-hydroxy-2,2-dimethylcyclohexan-1-one

ChemBase ID: 797509
Molecular Formular: C8H14O2
Molecular Mass: 142.19556
Monoisotopic Mass: 142.09937969
SMILES and InChIs

SMILES:
C1(=O)C(CC(CC1)O)(C)C
Canonical SMILES:
OC1CCC(=O)C(C1)(C)C
InChI:
InChI=1S/C8H14O2/c1-8(2)5-6(9)3-4-7(8)10/h6,9H,3-5H2,1-2H3
InChIKey:
WJMNRGQKIFUQAB-UHFFFAOYSA-N

Cite this record

CBID:797509 http://www.chembase.cn/molecule-797509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2,2-dimethylcyclohexan-1-one
IUPAC Traditional name
4-hydroxy-2,2-dimethylcyclohexan-1-one
Synonyms
4-hydroxy-2,2-diMethylcyclohexanone
CAS Number
123214-39-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.210066  H Acceptors
H Donor LogD (pH = 5.5) 1.2004763 
LogD (pH = 7.4) 1.2004763  Log P 1.2004763 
Molar Refractivity 38.9924 cm3 Polarizability 15.433493 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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