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24766-96-9 molecular structure
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2,5-dioxooxolan-3-yl acetate

ChemBase ID: 159345
Molecular Formular: C6H6O5
Molecular Mass: 158.10884
Monoisotopic Mass: 158.02152329
SMILES and InChIs

SMILES:
C1(C(=O)OC(=O)C1)OC(=O)C
Canonical SMILES:
CC(=O)OC1CC(=O)OC1=O
InChI:
InChI=1S/C6H6O5/c1-3(7)10-4-2-5(8)11-6(4)9/h4H,2H2,1H3
InChIKey:
SSWJHSASZZAIAU-UHFFFAOYSA-N

Cite this record

CBID:159345 http://www.chembase.cn/molecule-159345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxooxolan-3-yl acetate
IUPAC Traditional name
2,5-dioxooxolan-3-yl acetate
Synonyms
3-(Acetyloxy)dihydro-2,5-furandione
Malic Anhydride Acetate
2-O-Acetylmalic Anhydride
CAS Number
24766-96-9
PubChem SID
162253480
PubChem CID
539491

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A185850 external link Add to cart
PubChem 539491 external link
Data Source Data ID Price
TRC
A185850 external link Add to cart Please log in.
Data Source Data ID
PubChem 539491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.33598  H Acceptors
H Donor LogD (pH = 5.5) -0.30501068 
LogD (pH = 7.4) -0.30501068  Log P -0.538344 
Molar Refractivity 30.8213 cm3 Polarizability 12.925526 Å3
Polar Surface Area 69.67 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
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A185850 external link
Used as intermediates for detergents via O-acetylmalic acid amides. Regioselective ring opening of malic acid anhydrides by carbon nucleophiles.

REFERENCES

REFERENCES

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  • • Clutterbuck, P., et al.: Biochem. J., 29, 300 (1935)
  • • Birkinshaw, J., et al.: J. Biochem., 74, 369 (1935)
  • • Sato, M., et al.: Chem. Pharm. Bull., 38, 94 (1935)
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PATENTS

PATENTS

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INTERNET

INTERNET

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