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Molecule
Monoethyl Glutarate
CAS: 1070-62-8 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1070-62-8
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
1070-62-8
SMILES
CCOC(=O)CCCC(=O)O
InChI Key
MYMNBFURSYZQBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)
Names and Synonyms
- Monoethyl Glutarate Common Name
- Pentanedioic acid, 1-ethyl ester Synonym
- Glutaric acid, monoethyl ester Synonym
- Pentanedioic acid, monoethyl ester Synonym
- Glutaric acid, ethyl ester Synonym
- Monoethyl glutarate Synonym
- Ethyl hydrogen glutarate Synonym
- Ethyl hydrogen pentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1242 g/cm3 @ 13.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MYMNBFURSYZQBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7-8 °C | CAS Common Chemistry |
| Name | Monoethyl glutarate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.8044 | RDKit |
| Molar Refractivity | 38.1198 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 g/mol | RDKit |
| Boiling Point | 150 °C @ 15 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
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Quick conversion
MW = 160.17 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
