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5468-23-5 molecular structure
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1,3-diethyl 2-(acetyloxy)propanedioate

ChemBase ID: 53519
Molecular Formular: C9H14O6
Molecular Mass: 218.20386
Monoisotopic Mass: 218.07903817
SMILES and InChIs

SMILES:
C(C(=O)OCC)(C(=O)OCC)OC(=O)C
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)OC(=O)C
InChI:
InChI=1S/C9H14O6/c1-4-13-8(11)7(15-6(3)10)9(12)14-5-2/h7H,4-5H2,1-3H3
InChIKey:
XZFLUEMBCUUTKI-UHFFFAOYSA-N

Cite this record

CBID:53519 http://www.chembase.cn/molecule-53519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(acetyloxy)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(acetyloxy)propanedioate
Synonyms
Diethyl (acetyloxy)malonate
CAS Number
5468-23-5
MDL Number
MFCD00039895
PubChem SID
162058282
PubChem CID
79603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 79603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4647493  H Acceptors
H Donor LogD (pH = 5.5) 0.35556972 
LogD (pH = 7.4) -0.57998514  Log P 0.4002537 
Molar Refractivity 48.5129 cm3 Polarizability 19.799223 Å3
Polar Surface Area 78.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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