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Ethyl Benzoate
CAS: 93-89-0 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-89-0
Molecular Formula:
C9H10O2
Molecular Weight:
150.177 g/mol
Names and Synonyms:
Ethyl Benzoate
Benzoic acid, ethyl ester
Ethyl benzenecarboxylate
Ethyl benzoate
Benzoyl ethyl ether
NSC 8884
Identifiers:
SMILES:
CCOC(=O)c1ccccc1
InChI:
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8633 | RDKit |
| molecular_mass | 150.18 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethyl_benzoate None | Legacy Database |
| cas-boiling-point | 212 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.3202 g/cm3 @ Temp: 58 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -34 °C None | Legacy Database |
| cas-name | Ethyl benzoate None | Legacy Database |
| wikipedia-name | Ethyl benzoate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.39850000000003 | RDKit |
