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Methyl Acetate
CAS: 79-20-9 | C3H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-20-9
Molecular Formula:
C3H6O2
Molecular Mass:
74.08 g/mol
Names and Synonyms:
Methyl Acetate
Acetic acid, methyl ester
Methyl acetate
Devoton
Tereton
Methyl ethanoate
NSC 405071
Identifiers:
SMILES:
COC(C)=O
InChI:
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
Key Properties
Boiling Point
56.8 °C
CAS Common Chemistry
Melting Point
-98 °C
CAS Common Chemistry
Density
0.93 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 | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| 74.036779432 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9342 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_acetate | CAS Common Chemistry |
| Boiling Point | 56.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -98 °C | CAS Common Chemistry |
| Name | Methyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.17930000000000001 | RDKit |
| Molar Refractivity | 17.689999999999998 | RDKit |
