Acetic acid, methyl ester
- Formula: C3H6O2
- Molecular weight: 74.0785
- IUPAC Standard InChI: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
- IUPAC Standard InChIKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
- CAS Registry Number: 79-20-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Methyl acetate; Devoton; Tereton; CH3COOCH3; Methyl ethanoate; Acetate de methyle; Methyl acetic ester; Methylacetaat; Methylacetat; Methyle (acetate de); Methylester kiseliny octove; Metile (acetato di); Ethyl ester of monoacetic acid; UN 1231; Methyl ester of acetic acid; NSC 405071
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Vibrational and/or electronic energy levels
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH3(O) d-str | 3035 | D | 3035 M | gas | 3028 | liq. | ||
| a' | 2 | CH3(C) d-str | 3031 | E | SF(ν2 )of 3OCD3 | |||||
| a' | 3 | CH3(O) s-str | 2966 | D | 2966 S | gas | 2954 p | liq. | ||
| a' | 4 | CH3(C) s-str | 2964 | E | 2942 p | liq. | SF(ν4 )of 3OCD3 | |||
| a' | 5 | C=O str | 1771 | C | 1771 VS | gas | 1738 p | liq. | ||
| a' | 6 | CH3(O) d-deform | 1460 | E | 1460 W sh | solid solid | OV(ν20) | |||
| a' | 7 | CH3(O) s-deform | 1440 | D | 1440 M | gas | ||||
| a' | 8 | CH3(C) d-deform | 1430 | E | SF(ν8 )of 3OCD3 | |||||
| a' | 9 | CH3(C) s-deform | 1375 | D | 1375 S | gas | 1372 p | liq. | ||
| a' | 10 | C-O str | 1248 | C | 1248 VS | gas | 1254 | liq. | ||
| a' | 11 | CH3(O) rock | 1159 | E | 1159 VW | liq. | ||||
| a' | 12 | O-CH3 str | 1060 | C | 1060 S | gas | 1044 | liq. | ||
| a' | 13 | CH3(C) rock | 980 | C | 980 W | gas | 980 p | liq. | ||
| a' | 14 | CC str | 844 | C | 844 M | gas | 844 p | liq. | ||
| a' | 15 | C=O ip-bend | 639 | C | 639 M | gas | 640 p | liq. | ||
| a' | 16 | CCO deform | 429 | C | 429 M | gas | 433 p | liq. | ||
| a | 17 | COC deform | 303 | D | 303 M | gas | 303 p | liq. | ||
| a | 18 | CH3(O) d-str | 3005 | D | 3005 M | gas | 3002 | liq. | ||
| a | 19 | CH3(C) d-str | 2994 | D | 2994 W | gas | ||||
| a | 20 | CH3(O) d-deform | 1460 | E | 1460 W sh | solid solid | 1449 dp | liq. | OV(ν6) | |
| a | 21 | CH3(C) d-deform | 1430 | E | 1430 W | gas | ||||
| a | 22 | CH3(O) rock | 1187 | D | 1187 W | gas | 1187 | liq. | ||
| a | 23 | CH3(C) rock | 1036 | E | 1036 W | sln. | ||||
| a | 24 | C=O op-bend | 607 | D | 607 M | gas | 610 dp | liq. | ||
| a | 25 | C-O torsion | 187 | D | 187 W | gas | ||||
| a | 26 | C-C torsion | 136 | E | 136 VW | liq. | ||||
| a | 27 | O-CH3 torsion | 110 | E | 110 VW | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| sh | Shoulder |
| p | Polarized |
| dp | Depolarized |
| OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
| SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
| OV | Overlapped by band indicated in parentheses. |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Vibrational and/or electronic energy levels, References
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