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16587-71-6 molecular structure
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4-(2-methylbutan-2-yl)cyclohexan-1-one

ChemBase ID: 108871
Molecular Formular: C11H20O
Molecular Mass: 168.2759
Monoisotopic Mass: 168.15141526
SMILES and InChIs

SMILES:
CCC(C)(C)C1CCC(=O)CC1
Canonical SMILES:
CCC(C1CCC(=O)CC1)(C)C
InChI:
InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
InChIKey:
DCSKAMGZSIRJAQ-UHFFFAOYSA-N

Cite this record

CBID:108871 http://www.chembase.cn/molecule-108871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methylbutan-2-yl)cyclohexan-1-one
IUPAC Traditional name
4-(2-methylbutan-2-yl)cyclohexan-1-one
Synonyms
4-tert-AMYLCYCLOHEXANONE
4-(tert-Pentyl)cyclohexanone
4-tert-Amylcyclohexanone
4-(1,1-Dimethylpropyl)cyclohexanone
4-tert-Pentylcyclohexanone
4-叔丁基环己酮
CAS Number
16587-71-6
EC Number
240-642-0
MDL Number
MFCD00013798
Beilstein Number
2240475
PubChem SID
162094468
PubChem CID
27941

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.251417  LogD (pH = 7.4) 3.251417 
Log P 3.251417  Molar Refractivity 51.0217 cm3
Polarizability 20.341894 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)
Boiling Point
124-125°C/16mm expand Show data source
Density
0.92 expand Show data source
Refractive Index
1.4690 expand Show data source
RTECS
GW1960000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05209046 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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