1,3-diethyl 2-benzylpropanedioate

• ChemBase ID: 70096
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(=O)(C(C(=O)OCC)Cc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
• InChIKey: ICZLTZWATFXDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-benzylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-benzylpropanedioate
• Synonyms: Diethyl benzylmalonate; Diethyl benzylmalonate; Benzylmalonic Acid Diethyl Ester; (Phenylmethyl)propanedioic Acid Diethyl Ester; 1,1-Bis(ethoxycarbonyl)-2-phenylethane; 2-Benzylmalonic Acid Diethyl Ester; Diethyl 2-Benzylmalonate; NSC 41169; NSC 631631; NSC 8720; 苄基丙二酸二乙酯

Database IDs

• CAS Number: 607-81-8
• EC Number: 210-142-7
• MDL Number: MFCD00009166
• Beilstein Number: 615793
• PubChem SID: 162035821; 24848076; 24848208
• PubChem CID: 69090

CALCULATED PROPERTIES

• Acid pKa: 16.139065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7956457
• LogD (pH = 7.4): 2.7956457
• Log P: 2.7956457
• Molar Refractivity: 67.2937 cm^3
• Polarizability: 26.598373 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Liquid
• Boiling Point: 162-163 °C/10 mmHg(lit.); 162-163°C/10mm; 165°C@2.5mmHg
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.064 g/mL at 25 °C(lit.); 1.069
• Refractive Index: 1.4860; n20/D 1.486; n20/D 1.486(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: C6H5CH2CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 135542

Packaging
25, 100 g in glass bottle