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Molecule
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
Identifiers
CAS Registry Number
79-20-9
SMILES
COC(C)=O
InChI Key
KXKVLQRXCPHEJC-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
Names and Synonyms
- Methyl Acetate Common Name
- Acetic acid, methyl ester Synonym
- Methyl acetate Synonym
- Devoton Synonym
- Tereton Synonym
- Methyl ethanoate Synonym
- NSC 405071 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9342 g/cm3 @ 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 |
| 0.1793 | RDKit | |
| Molar Refractivity | 17.689999999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 74.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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
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MW = 74.08 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2.
