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Methyl Formate
CAS: 107-31-3 | C2H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-31-3
Molecular Formula:
C2H4O2
Molecular Mass:
60.05 g/mol
Names and Synonyms:
Methyl Formate
Formic acid, methyl ester
Methyl formate
Methyl methanoate
Methanoic acid methyl ester
R 611
Greenmate
Identifiers:
SMILES:
COC=O
InChI:
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
Key Properties
Boiling Point
31.5 °C
CAS Common Chemistry
Melting Point
-99.8 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 60.05 g/mol | CAS Common Chemistry |
| 60.05200000000001 g/mol | RDKit | |
| 60.021129368000004 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.987 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_formate | CAS Common Chemistry |
| Boiling Point | 31.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=COC | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZIHFWKZFHZASV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -99.8 °C | CAS Common Chemistry |
| Name | Methyl formate | CAS Common Chemistry |
| Heavy Atom Count | 4 | 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 | -0.2108000000000001 | RDKit |
| Molar Refractivity | 13.073 | RDKit |
