1,7-diethyl heptanedioate

• ChemBase ID: 74443
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: O(C(=O)CCCCCC(=O)OCC)CC
• Canonical SMILES: CCOC(=O)CCCCCC(=O)OCC
• InChI: InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3
• InChIKey: LKKOGZVQGQUVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-diethyl heptanedioate
• IUPAC Traditional name: diethyl pimelate
• Synonyms: Pentane-1,5-dicarboxylic acid diethyl ester; Diethyl pimelate; Diethyl heptane-1,7-dioate; Pimelic acid diethyl ester; Diethyl heptanedioate; Diethyl pimelate; 薄桃酸二乙酯; 庚二酸二乙酯

Database IDs

• CAS Number: 2050-20-6
• EC Number: 218-083-9
• MDL Number: MFCD00009216
• Beilstein Number: 1710126
• PubChem SID: 162039362; 24894354
• PubChem CID: 16300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9406271
• LogD (pH = 7.4): 1.9406271
• Log P: 1.9406271
• Molar Refractivity: 56.3754 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149°C; 192-194 °C/100 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.994 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.430(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C2H5OCO(CH2)5COOC2H5