1,4-dibenzyl butanedioate

• ChemBase ID: 110086
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)CCC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H18O4/c19-17(21-13-15-7-3-1-4-8-15)11-12-18(20)22-14-16-9-5-2-6-10-16/h1-10H,11-14H2
• InChIKey: ODBOBZHTGBGYCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibenzyl butanedioate
• IUPAC Traditional name: dibenzyl succinate
• Synonyms: Butanedioic acid dibenzyl ester; Succinic acid dibenzyl ester; Dibenzyl succinate; DIBENZYL SUCCINATE; 琥珀酸二苄酯

Database IDs

• CAS Number: 103-43-5
• EC Number: 203-110-9
• MDL Number: MFCD00022034
• Beilstein Number: 1916056
• PubChem SID: 162096358
• PubChem CID: 7653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3422513
• LogD (pH = 7.4): 3.3422513
• Log P: 3.3422513
• Molar Refractivity: 82.3004 cm^3
• Polarizability: 32.491066 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47°C
• Boiling Point: 245°C/15mm
• Density: 1.256
• Refractive Index: 1.5960

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05213686

MP Biomedicals Rare Chemical collection