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Diethyl Pimelate
CAS: 2050-20-6 | C11H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-20-6
Molecular Formula:
C11H20O4
Molecular Mass:
216.28 g/mol
Names and Synonyms:
Diethyl Pimelate
Heptanedioic acid, 1,7-diethyl ester
Pimelic acid, diethyl ester
Heptanedioic acid, diethyl ester
Diethyl pimelate
Diethyl heptanedioate
NSC 17503
Identifiers:
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
Key Properties
Boiling Point
254 °C
CAS Common Chemistry
Melting Point
-24 °C
CAS Common Chemistry
Density
0.991-0.996 g/cm3 @ Temp: 20 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.28 g/mol | CAS Common Chemistry |
| 216.27699999999996 g/mol | RDKit | |
| 216.13615912 g/mol | RDKit | |
| Boiling Point | 254 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCC(=O)OCC | CAS Common Chemistry |
| Density | 0.991-0.996 g/cm3 @ Temp: 20 °C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O4/c1-3-14-10(12)8-6-5-7-9-11(13)15-4-2/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LKKOGZVQGQUVHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24 °C | CAS Common Chemistry |
| Name | Diethyl pimelate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.0631 | RDKit |
| Molar Refractivity | 56.35100000000004 | RDKit |
