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Molecule
Monomethyl Succinate
CAS: 3878-55-5 · C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3878-55-5
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
3878-55-5
SMILES
COC(=O)CCC(=O)O
InChI Key
JDRMYOQETPMYQX-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
Names and Synonyms
- Monomethyl Succinate Synonym
- Butanedioic acid, 1-methyl ester Synonym
- Succinic acid, monomethyl ester Synonym
- Butanedioic acid, monomethyl ester Synonym
- Succinic acid, methyl ester Synonym
- Monomethyl succinate Synonym
- Methyl hydrogen succinate Synonym
- 3-Carbomethoxypropanoic acid Synonym
- 3-(Methoxycarbonyl)propionic acid Synonym
- NSC 511 Synonym
- 4-Methoxy-4-oxobutanoic acid Synonym
- 3-(Methoxycarbonyl)propanoic acid Synonym
- Methyl monosuccinate Synonym
- Monomethyl butanedioate Synonym
- FEMA GRAS 3810 Synonym
- 1,4-Butanedioic acid monomethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.115 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JDRMYOQETPMYQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Monomethyl succinate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.02419999999999972 | RDKit |
| 0.0242 | RDKit | |
| Molar Refractivity | 28.885799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 132.042258736 g/mol | RDKit |
| Boiling Point | 119 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 132.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
