Back to Search
Molecule
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 Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
554-12-1
SMILES
CCC(=O)OC
InChI Key
RJUFJBKOKNCXHH-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3
Names and Synonyms
- Methyl Propionate Common Name
- Propanoic acid, methyl ester Synonym
- Propionic acid, methyl ester Synonym
- Methyl propionate Synonym
- Methyl propanoate Synonym
- Methyl propylate Synonym
- NSC 9375 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.915 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_propionate | CAS Common Chemistry |
| Boiling Point | 79.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RJUFJBKOKNCXHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -87.5 °C | CAS Common Chemistry |
| Name | Methyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5694 | RDKit |
| Molar Refractivity | 22.30699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
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
Convert
Quick conversion
MW = 88.11 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
