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937-30-4 molecular structure
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1-(4-ethylphenyl)ethan-1-one

ChemBase ID: 108267
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
CCc1ccc(cc1)C(=O)C
Canonical SMILES:
CCc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
InChIKey:
NODGRWCMFMEGJH-UHFFFAOYSA-N

Cite this record

CBID:108267 http://www.chembase.cn/molecule-108267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-ethylphenyl)ethan-1-one
IUPAC Traditional name
4-ethylacetophenone
Synonyms
1-(4-ethylphenyl)ethanone
P-ETHYLACETOPHENONE
4′-Ethylacetophenone
4'-Ethylacetophenone
4′-乙基苯乙酮
4'-乙基苯乙酮
CAS Number
937-30-4
EC Number
213-326-5
MDL Number
MFCD00009262
Beilstein Number
1906029
PubChem SID
162094290
24853588
PubChem CID
13642

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.228277  H Acceptors
H Donor LogD (pH = 5.5) 2.4888835 
LogD (pH = 7.4) 2.4888835  Log P 2.4888835 
Molar Refractivity 46.103 cm3 Polarizability 17.684391 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)
Melting Point
-20.6 °C(lit.) expand Show data source
Boiling Point
125 °C/20 mmHg(lit.) expand Show data source
239°C expand Show data source
Flash Point
195.8 °F expand Show data source
90°C(194°F) expand Show data source
91 °C expand Show data source
Density
0.991 expand Show data source
0.993 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5293 expand Show data source
n20/D 1.5293(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5C6H4COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206729 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 226750 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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