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

• ChemBase ID: 85716
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: N#CCCC(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CCC#N
• InChI: InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
• InChIKey: YJJLOESDBPRZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17216-62-5
• EC Number: 241-260-7
• MDL Number: MFCD00001966
• Beilstein Number: 1790237
• PubChem SID: 162072832; 24849822
• PubChem CID: 87005

CALCULATED PROPERTIES

• Acid pKa: 13.676518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84411746
• LogD (pH = 7.4): 0.8441172
• Log P: 0.84411746
• Molar Refractivity: 52.4444 cm^3
• Polarizability: 20.616758 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117°C/2mm; 115-118 °C/2 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.078 g/mL at 25 °C(lit.); 1.079
• Refractive Index: 1.4360; n20/D 1.436(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36; 9-23-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%; 98+%
• Linear Formula: NCCH2CH2CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 159565

Packaging
5, 25 g in glass bottle