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58518-78-8 molecular structure
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2-(4-methoxyphenyl)-2-oxoethyl acetate

ChemBase ID: 43075
Molecular Formular: C11H12O4
Molecular Mass: 208.21058
Monoisotopic Mass: 208.07355886
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OC)COC(=O)C
Canonical SMILES:
COc1ccc(cc1)C(=O)COC(=O)C
InChI:
InChI=1S/C11H12O4/c1-8(12)15-7-11(13)9-3-5-10(14-2)6-4-9/h3-6H,7H2,1-2H3
InChIKey:
CZNYQWIMWIBATO-UHFFFAOYSA-N

Cite this record

CBID:43075 http://www.chembase.cn/molecule-43075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-2-oxoethyl acetate
IUPAC Traditional name
2-(4-methoxyphenyl)-2-oxoethyl acetate
Synonyms
2-(4-Methoxyphenyl)-2-oxoethyl acetate
CAS Number
58518-78-8
MDL Number
MFCD00540316
PubChem SID
162047838
PubChem CID
249264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 249264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.903652  H Acceptors
H Donor LogD (pH = 5.5) 0.99709946 
LogD (pH = 7.4) 0.9970993  Log P 0.99709946 
Molar Refractivity 53.7777 cm3 Polarizability 21.055809 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65 °C expand Show data source
63-65°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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