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Diethyl pimelate

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Name

Diethyl pimelate

EINECS 218-083-9
CAS No. 2050-20-6 Density 0.996 g/cm3
PSA 52.60000 LogP 2.06310
Solubility N/A Melting Point -24°C
Formula C11H20O4 Boiling Point 267.6 °C at 760 mmHg
Molecular Weight 216.277 Flash Point 117.4 °C
Transport Information N/A Appearance Clear liquid.
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 2050-20-6 (Diethyl pimelate) Hazard Symbols N/A
Synonyms

Heptanedioicacid, diethyl ester (9CI);Pimelic acid, diethyl ester (6CI,7CI,8CI);Diethylheptanedioate;Diethyl pimelate;NSC 17503;

Article Data 22

Diethyl pimelate Specification

The Heptanedioic acid,1,7-diethyl ester, with the CAS registry number 2050-20-6 and EINECS registry number 218-083-9, has the systematic name and IUPAC name of diethyl heptanedioate. It is a kind of clear colorless liquid, and belongs to the product category of Linear hydrocarbon series. And the molecular formula of the chemical is C11H20O4. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of Heptanedioic acid,1,7-diethyl ester are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.48; (6)ACD/BCF (pH 7.4): 30.48; (7)ACD/KOC (pH 5.5): 401.66; (8)ACD/KOC (pH 7.4): 401.66; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 56.56 cm3; (15)Molar Volume: 217 cm3; (16)Polarizability: 22.42×10-24cm3; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 0.996 g/cm3; (19)Flash Point: 117.4 °C; (20)Enthalpy of Vaporization: 50.56 kJ/mol; (21)Boiling Point: 267.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0081 mmHg at 25°C.

Preparation of Heptanedioic acid,1,7-diethyl ester: This chemical can be prepared by ethanol and heptanedioic acid. The reaction will need reagent P2O5, CuSO4 and Na2SO4. The reaction time is 2 hours with heating, and the yield is about 61%. 

Uses of Heptanedioic acid,1,7-diethyl ester: It can react with chloro-trimethyl-silane to produce 1,2-Bis-(trimethylsiloxy)-cyclohepten-(1). This reaction will need reagent Na, and the menstruum toluene. The reaction time is 18 hours with heating, and the yield is about 79%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)CCCCCC(=O)OCC
(2)InChI: InChI=1/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3
(3)InChIKey: LKKOGZVQGQUVHF-UHFFFAOYAD

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