Back to Search
Heptanedioic Acid, 4-Oxo-, 1,7-Diethyl Ester
CAS: 6317-49-3 | C11H18O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6317-49-3
Molecular Formula:
C11H18O5
Molecular Mass:
230.26 g/mol
Names and Synonyms:
Heptanedioic Acid, 4-Oxo-, 1,7-Diethyl Ester
Heptanedioic acid, 4-oxo-, 1,7-diethyl ester
Heptanedioic acid, 4-oxo-, diethyl ester
Diethyl γ-ketopimelate
Diethyl 4-ketopimelate
γ-Oxopimelic acid diethyl ester
Diethyl 4-oxopimelate
Diethyl 4-oxoheptanedioate
Diethyl γ-oxopimelate
4-Oxopimelic acid diethyl ester
NSC 39476
1,7-Diethyl 4-oxoheptanedioate
Identifiers:
SMILES:
CCOC(=O)CCC(=O)CCC(=O)OCC
InChI:
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
182 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
58 °C @ Solvent: Benzene, Ligroine
CAS Common Chemistry
Density
1.09 g/cm³
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 | 230.26 g/mol | CAS Common Chemistry |
| 230.25999999999993 g/mol | RDKit | |
| 230.115423676 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0855 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 182 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCC(=O)CCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGBUXZJMZBBISR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | Heptanedioic acid, 4-oxo-, 1,7-diethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 1.2421 | RDKit |
| Molar Refractivity | 56.741000000000035 | RDKit |
