Back to Search
Diethyl Glutarate
CAS: 818-38-2 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
818-38-2
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
Diethyl Glutarate
Pentanedioic acid, 1,5-diethyl ester
Glutaric acid, diethyl ester
Pentanedioic acid, diethyl ester
Diethyl glutarate
Ethyl glutarate
Diethyl pentanedioate
NSC 8890
Identifiers:
SMILES:
CCOC(=O)CCCC(=O)OCC
InChI:
InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
Key Properties
Boiling Point
236.5 °C
CAS Common Chemistry
Melting Point
-24.1 °C
CAS Common Chemistry
Density
1.03 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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.02704 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 236.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUWSNHWQZPEFEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -24.1 °C | CAS Common Chemistry |
| Name | Diethyl glutarate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 1.2829000000000002 | RDKit |
| Molar Refractivity | 47.117000000000026 | RDKit |
