1,3-diethyl 2-ethyl-2-phenylpropanedioate

• ChemBase ID: 85654
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O=C(C(c1ccccc1)(C(=O)OCC)CC)OCC
• Canonical SMILES: CCC(c1ccccc1)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
• InChIKey: PKRVDBARWFJWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-ethyl-2-phenylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-ethyl-2-phenylpropanedioate
• Synonyms: Diethyl 2-ethyl-2-phenylmalonate; Ethylphenylmalonic acid diethyl ester; Diethyl ethylphenylmalonate; diethyl 2-ethyl-2-phenylmalonate; 苯基乙基丙二酸二乙酯; 乙基苯基丙二酸二乙酯

Database IDs

• CAS Number: 76-67-5
• EC Number: 200-978-0
• MDL Number: MFCD00040759
• Beilstein Number: 668299
• PubChem SID: 162072770; 24868275
• PubChem CID: 66450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.35166
• LogD (pH = 7.4): 3.35166
• Log P: 3.35166
• Molar Refractivity: 71.7947 cm^3
• Polarizability: 28.432608 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C/15 mmHg(lit.); 185°C/15mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.4910; n20/D 1.491(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Linear Formula: C6H5C(C2H5)(CO2C2H5)2

DETAILS

Sigma Aldrich - 446416

Packaging
25 mL in poly bottle
5 mL in glass bottle