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Methyl 3-Methoxypropionate
CAS: 3852-09-3 | C5H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3852-09-3
Molecular Formula:
C5H10O3
Molecular Weight:
118.13199999999999 g/mol
Names and Synonyms:
Methyl 3-Methoxypropionate
Propanoic acid, 3-methoxy-, methyl ester
Propionic acid, 3-methoxy-, methyl ester
Methyl 3-methoxypropionate
Methyl β-methoxypropionate
Methyl 3-methoxypropanoate
3-Methoxypropionic acid methyl ester
3-Methoxypropanoic acid methyl ester
NSC 65578
Methyl 3-methoxypripionate
β-Methoxypropionic acid methyl ester
Identifiers:
SMILES:
COCCC(=O)OC
InChI:
InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3
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 | 118.13199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.19589999999999996 | RDKit |
| molecular_mass | 118.13 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 142.8 °C None | Legacy Database |
| cas-canonical-smile | O=C(OC)CCOC None | Legacy Database |
| cas-density | 1.0148 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDJSOPWXYLFTNW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 3-methoxypropionate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.508999999999986 | RDKit |
