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Ethyl Acetate
CAS: 141-78-6 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-78-6
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
Ethyl Acetate
1: PN: CN110526858 SEQID: 1 claimed sequence
DY 026
Acetic acid, ethyl ester
NSC 70930
EtOAc
Acetoxyethane
Vinegar naphtha
Ethyl ethanoate
Acetidin
Acetic ether
Ethyl acetate
Acetic acid, ester with EtOH
Acetic acid ethyl ester
Identifiers:
SMILES:
CCOC(C)=O
InChI:
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_acetate None | Legacy Database |
| cas-boiling-point | 77 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C None | Legacy Database |
| cas-density | 0.902 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -83 °C None | Legacy Database |
| cas-name | Ethyl acetate None | Legacy Database |
| LogP | 0.5694 | RDKit |
| wikipedia-name | Ethyl acetate None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.30699999999999 | RDKit |
