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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 Mass:
150.18 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
Key Properties
Boiling Point
212 °C
CAS Common Chemistry
Melting Point
-34 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3202 g/cm3 @ Temp: 58 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_benzoate | CAS Common Chemistry |
| Boiling Point | 212 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTZQAGJQAFMTAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34 °C | CAS Common Chemistry |
| Name | Ethyl benzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.8633 | RDKit |
| Molar Refractivity | 42.39850000000003 | RDKit |
