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Molecule
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
Identifiers
CAS Registry Number
818-38-2
SMILES
CCOC(=O)CCCC(=O)OCC
InChI Key
OUWSNHWQZPEFEX-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
Names and Synonyms
- Diethyl Glutarate Synonym
- Pentanedioic acid, 1,5-diethyl ester Synonym
- Glutaric acid, diethyl ester Synonym
- Pentanedioic acid, diethyl ester Synonym
- Diethyl glutarate Synonym
- Ethyl glutarate Synonym
- Diethyl pentanedioate Synonym
- NSC 8890 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.02704 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.2829000000000002 | RDKit |
| 1.2829 | RDKit | |
| Molar Refractivity | 47.117000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
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
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Quick conversion
MW = 188.22 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
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2-Propenoic acid, 3,3-diethoxy-, ethyl ester
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Propanedioic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
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Heptanedioic acid, 1-ethyl ester
CAS 33018-91-6
