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Ethyl Formate
CAS: 109-94-4 | C3H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-94-4
Molecular Formula:
C3H6O2
Molecular Weight:
74.07900000000001 g/mol
Names and Synonyms:
Ethyl Formate
Synonym
Formic acid, ethyl ester
Synonym
Areginal
Synonym
Ethyl formate
Synonym
Methanoic acid ethyl ester
Synonym
Ethyl methanoate
Synonym
NSC 406578
Synonym
NSC 8828
Synonym
Identifiers:
SMILES:
CCOC=O
InChI:
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
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 | 74.07900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.17930000000000001 | RDKit |
| molecular_mass | 74.08 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_formate None | Legacy Database |
| cas-boiling-point | 54.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=COCC None | Legacy Database |
| cas-density | 0.9168 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80.5 °C None | Legacy Database |
| cas-name | Ethyl formate None | Legacy Database |
| wikipedia-name | Ethyl formate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.689999999999998 | RDKit |