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Molecule
Ethyl Acetate
CAS: 141-78-6 · C4H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-78-6
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
141-78-6
SMILES
CCOC(C)=O
InChI Key
XEKOWRVHYACXOJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Names and Synonyms
- Ethyl Acetate Common Name
- Acetic acid ethyl ester Synonym
- Acetic acid, ester with EtOH Synonym
- Ethyl acetate Synonym
- Acetic ether Synonym
- Acetidin Synonym
- Ethyl ethanoate Synonym
- Vinegar naphtha Synonym
- Acetoxyethane Synonym
- EtOAc Synonym
- NSC 70930 Synonym
- Acetic acid, ethyl ester Synonym
- DY 026 Synonym
- 1: PN: CN110526858 SEQID: 1 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.902 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_acetate | CAS Common Chemistry |
| Boiling Point | 77 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -83 °C | CAS Common Chemistry |
| Name | Ethyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5694 | RDKit |
| Molar Refractivity | 22.30699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 88.11 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
