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35155-49-8 molecular structure
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4-ethyl-4-methylcyclohexan-1-one

ChemBase ID: 235711
Molecular Formular: C9H16O
Molecular Mass: 140.22274
Monoisotopic Mass: 140.12011513
SMILES and InChIs

SMILES:
C1(CCC(=O)CC1)(CC)C
Canonical SMILES:
CCC1(C)CCC(=O)CC1
InChI:
InChI=1S/C9H16O/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3
InChIKey:
MABKONZEVCZGAJ-UHFFFAOYSA-N

Cite this record

CBID:235711 http://www.chembase.cn/molecule-235711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-4-methylcyclohexan-1-one
IUPAC Traditional name
4-ethyl-4-methylcyclohexan-1-one
Synonyms
4-ethyl-4-methylcyclohexan-1-one
4-Ethyl-4-Methylcyclohexanone
CAS Number
35155-49-8
MDL Number
MFCD17013056
PubChem SID
164291621
PubChem CID
19084533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19084533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.519829  LogD (pH = 7.4) 2.519829 
Log P 2.519829  Molar Refractivity 41.8721 cm3
Polarizability 16.652328 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.432 expand Show data source
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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