Back to Search
Molecule
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
Identifiers
CAS Registry Number
6317-49-3
SMILES
CCOC(=O)CCC(=O)CCC(=O)OCC
InChI Key
ZGBUXZJMZBBISR-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3
Names and Synonyms
- Heptanedioic Acid, 4-Oxo-, 1,7-Diethyl Ester Systematic Name
- Heptanedioic acid, 4-oxo-, 1,7-diethyl ester Synonym
- Heptanedioic acid, 4-oxo-, diethyl ester Synonym
- Diethyl γ-ketopimelate Synonym
- Diethyl 4-ketopimelate Synonym
- γ-Oxopimelic acid diethyl ester Synonym
- Diethyl 4-oxopimelate Synonym
- Diethyl 4-oxoheptanedioate Synonym
- Diethyl γ-oxopimelate Synonym
- 4-Oxopimelic acid diethyl ester Synonym
- NSC 39476 Synonym
- 1,7-Diethyl 4-oxoheptanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.26 g/mol | CAS Common Chemistry |
| 230.25999999999993 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0855 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 230.115423676 g/mol | RDKit |
| Boiling Point | 182 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 230.26 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O5.
