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Molecule
Monoethyl Succinate
CAS: 1070-34-4 · C6H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1070-34-4
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
1070-34-4
SMILES
CCOC(=O)CCC(=O)O
InChI Key
LOLKAJARZKDJTD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)
Names and Synonyms
- Monoethyl Succinate Common Name
- Butanedioic acid, 1-ethyl ester Synonym
- Succinic acid, monoethyl ester Synonym
- Butanedioic acid, monoethyl ester Synonym
- Succinic acid, ethyl ester Synonym
- Ethyl hydrogen succinate Synonym
- Monoethyl succinate Synonym
- 3-Ethoxycarbonylpropionic acid Synonym
- 4-Ethoxy-4-oxobutanoic acid Synonym
- Ethyl monosuccinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.142 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LOLKAJARZKDJTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 8 °C | CAS Common Chemistry |
| Name | Monoethyl succinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.41429999999999995 | RDKit |
| 0.4143 | RDKit | |
| Molar Refractivity | 33.502799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 g/mol | RDKit |
| Boiling Point | 147 °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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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
