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Methyl Propionate
CAS: 554-12-1 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-12-1
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
Methyl Propionate
Common Name
NSC 9375
Synonym
Methyl propylate
Synonym
Methyl propanoate
Synonym
Methyl propionate
Synonym
Propionic acid, methyl ester
Synonym
Propanoic acid, methyl ester
Synonym
Identifiers:
SMILES:
CCC(=O)OC
InChI:
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
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 | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5694 | RDKit |
| cas-canonical-smile | O=C(OC)CC None | Legacy Database |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_propionate None | Legacy Database |
| cas-boiling-point | 79.8 °C None | Legacy Database |
| cas-density | 0.915 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RJUFJBKOKNCXHH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -87.5 °C None | Legacy Database |
| cas-name | Methyl propionate None | Legacy Database |
| wikipedia-name | Methyl propionate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.30699999999999 | RDKit |