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| CAS No.: | 2050-20-6 |
|---|---|
| Name: | Diethyl pimelate |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C11H20O4 |
| Molecular Weight: | 216.277 |
| Synonyms: | Heptanedioicacid, diethyl ester (9CI);Pimelic acid, diethyl ester (6CI,7CI,8CI);Diethylheptanedioate;Diethyl pimelate;NSC 17503; |
| EINECS: | 218-083-9 |
| Density: | 0.996 g/cm3 |
| Melting Point: | -24°C |
| Boiling Point: | 267.6 °C at 760 mmHg |
| Flash Point: | 117.4 °C |
| Appearance: | Clear liquid. |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 2.06310 |
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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