1,5-diethyl pent-2-enedioate

• ChemBase ID: 107765
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: CCOC(=O)C/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)C/C=C/C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: JHCKGVJZNIWNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl pent-2-enedioate; 1,5-diethyl (2E)-pent-2-enedioate
• IUPAC Traditional name: 1,5-diethyl pent-2-enedioate; 1,5-diethyl (2E)-pent-2-enedioate
• Synonyms: DIETHYL GLUTACONATE; Diethyl glutaconate, mixture of cis and trans; 戊烯二酸二乙酯，顺式和反式混合物

Database IDs

• CAS Number: 2049-67-4
• EC Number: 218-069-2
• MDL Number: MFCD00009207
• PubChem SID: 24894310; 162093708
• PubChem CID: 637576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2826465
• LogD (pH = 7.4): 1.2826465
• Log P: 1.2826465
• Molar Refractivity: 48.2667 cm^3
• Polarizability: 18.645124 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-238 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.053 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C2H5O2CCH=CHCH2CO2C2H5

DETAILS

MP Biomedicals - 05204953

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D95808

Packaging
5, 25 g in glass bottle