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Molecule
Benzoic Acid, 2-Ethoxy-, Ethyl Ester
CAS: 6290-24-0 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6290-24-0
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
6290-24-0
SMILES
CCOC(=O)c1ccccc1OCC
InChI Key
OUZCDRGUTZLAGO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-3-13-10-8-6-5-7-9(10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
Names and Synonyms
- Benzoic Acid, 2-Ethoxy-, Ethyl Ester Synonym
- Ethyl 2-ethoxybenzoate Synonym
- NSC 6584 Synonym
- 2-Ethoxybenzoic acid ethyl ester Synonym
- Benzoic acid, 2-ethoxy-, ethyl ester Synonym
- Benzoic acid, o-ethoxy-, ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.22999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-3-13-10-8-6-5-7-9(10)11(12)14-4-2/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OUZCDRGUTZLAGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-ethoxy-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2620000000000005 | RDKit |
| 2.262 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.56750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 81 °C @ 1 Torr | CAS Common Chemistry |
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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
