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Monoethyl Succinate
CAS: 1070-34-4 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1070-34-4
Molecular Formula:
C6H10O4
Molecular Weight:
146.142 g/mol
Names and Synonyms:
Monoethyl Succinate
Ethyl monosuccinate
4-Ethoxy-4-oxobutanoic acid
3-Ethoxycarbonylpropionic acid
Monoethyl succinate
Ethyl hydrogen succinate
Succinic acid, ethyl ester
Butanedioic acid, monoethyl ester
Succinic acid, monoethyl ester
Butanedioic acid, 1-ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCC(=O)O
InChI:
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.41429999999999995 | RDKit |
| molecular_mass | 146.14 g/mol | Legacy Database |
| cas-boiling-point | 147 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(=O)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=LOLKAJARZKDJTD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 8 °C None | Legacy Database |
| cas-name | Monoethyl succinate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.502799999999986 | RDKit |
