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155222-48-3 molecular structure
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3-(acetyloxy)-5-ethenylphenyl acetate

ChemBase ID: 166747
Molecular Formular: C12H12O4
Molecular Mass: 220.22128
Monoisotopic Mass: 220.07355886
SMILES and InChIs

SMILES:
c1c(cc(cc1C=C)OC(=O)C)OC(=O)C
Canonical SMILES:
C=Cc1cc(OC(=O)C)cc(c1)OC(=O)C
InChI:
InChI=1S/C12H12O4/c1-4-10-5-11(15-8(2)13)7-12(6-10)16-9(3)14/h4-7H,1H2,2-3H3
InChIKey:
JEKQGWWKEWSQCU-UHFFFAOYSA-N

Cite this record

CBID:166747 http://www.chembase.cn/molecule-166747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(acetyloxy)-5-ethenylphenyl acetate
IUPAC Traditional name
3-(acetyloxy)-5-ethenylphenyl acetate
Synonyms
5-Ethenyl-1,3-benzenediol 1,3-Diacetate
3,5-Diacetoxy Styrene
CAS Number
155222-48-3
PubChem SID
162260880
PubChem CID
11310559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D307580 external link Add to cart
PubChem 11310559 external link
Data Source Data ID Price
TRC
D307580 external link Add to cart Please log in.
Data Source Data ID
PubChem 11310559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9244698  LogD (pH = 7.4) 1.9244698 
Log P 1.9244698  Molar Refractivity 58.0091 cm3
Polarizability 22.709232 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)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D307580 external link
Intermediate for the synthesis of Resveratrol

REFERENCES

REFERENCES

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  • • Learmonth, D.A., et al.: Bioconjug. Chem., 14, 262 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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