1,4-diethyl 2,3-dihydroxybutanedioate

• ChemBase ID: 102409
• Molecular Formular: C8H14O6
• Molecular Mass: 206.19316
• Monoisotopic Mass: 206.07903817
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 87-91-2; 13811-71-7
• EC Number: 201-783-3; 237-458-8
• PubChem SID: 162089594
• PubChem CID: 62333

CALCULATED PROPERTIES

• Acid pKa: 11.187077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82339674
• LogD (pH = 7.4): -0.8234667
• Log P: -0.82339585
• Molar Refractivity: 45.2488 cm^3
• Polarizability: 18.454937 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C @ 19mm
• Flash Point: 93.3°C
• Density: 1.192 g/ml; 1.205 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02156741

1 ml = approx. 1.2 g

MP Biomedicals - 02101558

Purity: 98%
1 ml = approx. 1.20 g

MP Biomedicals - 05202003

MP Biomedicals Rare Chemical collection