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56704-25-7 molecular structure
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1-(2,4,6-trimethylpyridin-3-yl)ethan-1-one

ChemBase ID: 252838
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
c1(c(nc(cc1C)C)C)C(=O)C
Canonical SMILES:
Cc1cc(C)c(c(n1)C)C(=O)C
InChI:
InChI=1S/C10H13NO/c1-6-5-7(2)11-8(3)10(6)9(4)12/h5H,1-4H3
InChIKey:
RKNKTACHKMTWTD-UHFFFAOYSA-N

Cite this record

CBID:252838 http://www.chembase.cn/molecule-252838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4,6-trimethylpyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(2,4,6-trimethylpyridin-3-yl)ethanone
Synonyms
3-Acetyl-2,4,6-collidine
3-Acetyl-2,4,6-trimethylpyridine
1-(2,4,6-trimethylpyridin-3-yl)ethanone
3-乙酰基-2,4,6-三甲基吡啶
CAS Number
56704-25-7
MDL Number
MFCD00085730
PubChem SID
164308748
PubChem CID
268124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 268124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.009914  H Acceptors
H Donor LogD (pH = 5.5) 0.1310443 
LogD (pH = 7.4) 1.0429555  Log P 1.0893826 
Molar Refractivity 48.5281 cm3 Polarizability 18.458483 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.977 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
95% 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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