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1123-86-0 molecular structure
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1-cyclohexylpropan-1-one

ChemBase ID: 267695
Molecular Formular: C9H16O
Molecular Mass: 140.22274
Monoisotopic Mass: 140.12011513
SMILES and InChIs

SMILES:
C(=O)(C1CCCCC1)CC
Canonical SMILES:
CCC(=O)C1CCCCC1
InChI:
InChI=1S/C9H16O/c1-2-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKey:
AMHOPTNGSNYSBL-UHFFFAOYSA-N

Cite this record

CBID:267695 http://www.chembase.cn/molecule-267695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexylpropan-1-one
IUPAC Traditional name
1-cyclohexyl-propan-1-one
Synonyms
1-cyclohexylpropan-1-one
1-Cyclohexyl-1-propanone
Propionylcyclohexane
Cyclohexyl ethyl ketone
环己基甲乙酮
CAS Number
1123-86-0
EC Number
214-380-2
MDL Number
MFCD00060814
PubChem SID
164323605
PubChem CID
70748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.920318  LogD (pH = 7.4) 2.920318 
Log P 2.920318  Molar Refractivity 42.0239 cm3
Polarizability 16.652328 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)
Density
0.91 expand Show data source
Hydrophobicity(logP)
2.352 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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