1,3-diethyl 2,2-bis(2-cyanoethyl)propanedioate

• ChemBase ID: 109451
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(CCC#N)CCC#N
• InChI: InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3
• InChIKey: KAESGTBHXNCAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,2-bis(2-cyanoethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2,2-bis(2-cyanoethyl)propanedioate
• Synonyms: 4,4-DICARBETHOXYPIMELODINITRILE; Bis(2-cyanoethyl)malonic acid diethyl ester; Bis(4,4-ethoxycarbonyl)pimelonitrile; Diethyl bis(2-cyanoethyl)malonate; Diethyl 2,2-bis(2-cyanoethyl)malonate; 双(2-氰乙基)丙二酸二乙酯

Database IDs

• CAS Number: 1444-05-9
• EC Number: 215-886-6
• MDL Number: MFCD00013831
• Beilstein Number: 1800053
• PubChem SID: 162095167
• PubChem CID: 74046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0269762
• LogD (pH = 7.4): 1.0269762
• Log P: 1.0269762
• Molar Refractivity: 66.7921 cm^3
• Polarizability: 25.988165 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C
• Boiling Point: 174-176°C/0.5mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98+%

DETAILS

MP Biomedicals - 05211106

MP Biomedicals Rare Chemical collection