1,5-diethyl 3-oxopentanedioate

• ChemBase ID: 75275
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: O(C(=O)CC(=O)CC(=O)OCC)CC
• Canonical SMILES: CCOC(=O)CC(=O)CC(=O)OCC
• InChI: InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
• InChIKey: ZSANYRMTSBBUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 3-oxopentanedioate
• IUPAC Traditional name: 1,5-diethyl 3-oxopentanedioate
• Synonyms: Diethyl 3-oxopentane-1,5-dioate; Diethyl acetone-1,3-dicarboxylate; Diethyl 3-oxoglutarate; Diethyl 3-oxoglutarate; Diethyl 1,3-acetonedicarboxylate; Acetone-1,3-dicarboxylic acid diethyl ester; Diethyl acetone-1,3-dicarboxylate; diethyl 3-oxopentanedioate; ETHYL ACETONEDICARBOXYLATE; 3-氧代戊二酸二乙酯; 1,3-丙酮二羧酸二乙酯; 丙酮-1,3-二甲酸二乙酯

Database IDs

• CAS Number: 105-50-0
• EC Number: 203-302-2
• MDL Number: MFCD00009200
• Beilstein Number: 640146
• PubChem SID: 162040193; 24850124; 24844881
• PubChem CID: 66045

CALCULATED PROPERTIES

• Acid pKa: 9.73455
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1294488
• LogD (pH = 7.4): 1.1274698
• Log P: 0.8961407
• Molar Refractivity: 47.9184 cm^3
• Polarizability: 19.037762 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Boiling Point: 134-135°C/10mm; 250 °C(lit.); 250°C
• Flash Point: 159.8 °F; 71 °C; 86°C; 86°C(186°F)
• Density: 1.112; 1.113; 1.113 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.440(lit.)
• Hydrophobicity(logP): 0.874

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); 95%; 95+%; 96%
• Grade: technical
• Linear Formula: CO(CH2COOC2H5)2

DETAILS

MP Biomedicals - 05204462

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 165123

Packaging
50, 250 g in glass bottle

REFERENCES

• Valuable synthetic building block, compare Dimethyl acetone-1,3-dicarboxylate, A14969. Used in synthesis of isoquinolin-2-ones: Heterocycles, 33, 515 (1992).