Back to Search
Molecule
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
Identifiers
CAS Registry Number
93-89-0
SMILES
CCOC(=O)c1ccccc1
InChI Key
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethyl Benzoate Synonym
- Benzoic acid, ethyl ester Synonym
- Ethyl benzenecarboxylate Synonym
- Ethyl benzoate Synonym
- Benzoyl ethyl ether Synonym
- NSC 8884 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3202 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 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
Convert
Quick conversion
MW = 150.18 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
