1,5-diethyl 2-acetylpentanedioate

• ChemBase ID: 107208
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: CCOC(=O)CCC(C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
• InChIKey: NNOGMCQLKMLNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2-acetylpentanedioate
• IUPAC Traditional name: 1,5-diethyl 2-acetylpentanedioate
• Synonyms: DIETHYL α-ACETYLGLUTARATE; Diethyl 2-acetylglutarate; 2-Acetylglutaric acid diethyl ester; diethyl 2-acetylpentanedioate; 1,5-diethyl 2-acetylpentanedioate; 乙酰戊二酸二乙酯

Database IDs

• CAS Number: 1501-06-0
• EC Number: 216-114-0
• MDL Number: MFCD00009158
• Beilstein Number: 1371947
• PubChem SID: 162093478; 24894219
• PubChem CID: 73915

CALCULATED PROPERTIES

• Acid pKa: 12.540905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3491274
• LogD (pH = 7.4): 1.3491243
• Log P: 1.1157941
• Molar Refractivity: 57.0162 cm^3
• Polarizability: 22.68059 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154 °C/11 mmHg(lit.); 181-183°C/50mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.070; 1.071 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439(lit.)
• Hydrophobicity(logP): 0.879

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: C2H5O2CCH2CH2CH(COCH3)CO2C2H5

DETAILS

MP Biomedicals - 05202931

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D85209

Packaging
5, 100 g in glass bottle