1,3-diethyl 2-(2-phenylethyl)propanedioate

• ChemBase ID: 91086
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O(CC)C(=O)C(CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCc1ccccc1
• InChI: InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
• InChIKey: LMFLGETWXFOVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-phenylethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-phenylethyl)propanedioate
• Synonyms: Diethyl (2-phenylethyl)propane-1,3-dioate; Diethyl 2-(2-phenylethyl)malonate 98%

Database IDs

• CAS Number: 6628-68-8
• MDL Number: MFCD00026887
• PubChem SID: 162077790
• PubChem CID: 81119

CALCULATED PROPERTIES

• Acid pKa: 8.122715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2391884
• LogD (pH = 7.4): 3.1655555
• Log P: 3.2402143
• Molar Refractivity: 71.8947 cm^3
• Polarizability: 28.436357 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C

Safety Information

• Storage Warning: Irritant