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87-91-2 molecular structure
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1,4-diethyl 2,3-dihydroxybutanedioate

ChemBase ID: 102409
Molecular Formular: C8H14O6
Molecular Mass: 206.19316
Monoisotopic Mass: 206.07903817
SMILES and InChIs

SMILES:
CCOC(=O)C(O)C(O)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(C(=O)OCC)O)O
InChI:
InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3
InChIKey:
YSAVZVORKRDODB-UHFFFAOYSA-N

Cite this record

CBID:102409 http://www.chembase.cn/molecule-102409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethyl 2,3-dihydroxybutanedioate
IUPAC Traditional name
diethyl tartrate
Synonyms
DIETHYL-D-TARTRATE
(+)-Tartaric acid diethyl ester
(+)-DIETHYL-L-TARTRATE
[-]-Tartaric acid diethyl ester
(-)-DIETHYL-D-TARTRATE
CAS Number
87-91-2
13811-71-7
EC Number
237-458-8
201-783-3
PubChem SID
162089594
PubChem CID
62333

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62333 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.187077  H Acceptors
H Donor LogD (pH = 5.5) -0.82339674 
LogD (pH = 7.4) -0.8234667  Log P -0.82339585 
Molar Refractivity 45.2488 cm3 Polarizability 18.454937 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
162°C @ 19mm expand Show data source
Flash Point
93.3°C expand Show data source
Density
1.192 g/ml expand Show data source
1.205 g/ml expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156741 external link
1 ml = approx. 1.2 g
MP Biomedicals - 02101558 external link
Purity: 98%
1 ml = approx. 1.20 g
MP Biomedicals - 05202003 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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