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Monomethyl Maleate
CAS: 3052-50-4 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3052-50-4
Molecular Formula:
C5H6O4
Molecular Weight:
130.099 g/mol
Names and Synonyms:
Monomethyl Maleate
2-Butenedioic acid (2Z)-, 1-methyl ester
Maleic acid, monomethyl ester
2-Butenedioic acid (Z)-, monomethyl ester
Maleic acid, methyl ester
2-Butenedioic acid (2Z)-, monomethyl ester
Methyl hydrogen maleate
Monomethyl maleate
Hydrogen methyl maleate
Monomethyl (Z)-2-butenedioate
Monomethyl (2Z)-2-butenedioate
Methyl hydrogen (2Z)-2-butendioate
(Z)-4-Methoxy-4-oxobut-2-enoic acid
(Z)-4-Methoxy-4-oxobut-2-enoic acid
Identifiers:
SMILES:
COC(=O)/C=CC(=O)O
InChI:
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2-
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 | 130.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.026608672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | -0.19980000000000003 | RDKit |
| molecular_mass | 130.10 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(=O)OC None | Legacy Database |
| cas-density | 1.2520 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- None | Legacy Database |
| cas-inchi-key | InChIKey=NKHAVTQWNUWKEO-IHWYPQMZSA-N None | Legacy Database |
| cas-melting-point | 93 °C (decomp) None | Legacy Database |
| cas-name | Monomethyl maleate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.79179999999999 | RDKit |
