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27465-51-6 molecular structure
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1-(4-ethylphenyl)propan-1-one

ChemBase ID: 27472
Molecular Formular: C11H14O
Molecular Mass: 162.22826
Monoisotopic Mass: 162.10446507
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CC)CC
Canonical SMILES:
CCc1ccc(cc1)C(=O)CC
InChI:
InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
InChIKey:
VGQRIILEZYZAOE-UHFFFAOYSA-N

Cite this record

CBID:27472 http://www.chembase.cn/molecule-27472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethylphenyl)propan-1-one
IUPAC Traditional name
1-(4-ethylphenyl)propan-1-one
Synonyms
1-(4-Ethylphenyl)propan-1-one
1-(4-Ethylphenyl)-1-propanone
1-(4-Ethylphenyl)propanone
4'-Ethylpropiophenone
p-Ethylpropiophenone
4-Ethyl Propiophenone
CAS Number
27465-51-6
MDL Number
MFCD00191646
PubChem SID
160990779
PubChem CID
583750

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.815344  H Acceptors
H Donor LogD (pH = 5.5) 3.1894193 
LogD (pH = 7.4) 3.1894193  Log P 3.1894193 
Molar Refractivity 50.7299 cm3 Polarizability 19.53048 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)
Hydrophobicity(logP)
3.138 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E925525 external link
An impurity of Eperisone (E565800) as muscle relaxant and analgesic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kimura, T., et al.: Chem. Lett., 33, 878 (2004)
  • • Holz, J., et al.: Chem. Eur. J., 12, 5001 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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