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Molecule
Ethyl Salicylate
CAS: 118-61-6 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-61-6
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
118-61-6
SMILES
CCOC(=O)c1ccccc1O
InChI Key
GYCKQBWUSACYIF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
Names and Synonyms
- Ethyl Salicylate Synonym
- Benzoic acid, 2-hydroxy-, ethyl ester Synonym
- Salicylic acid, ethyl ester Synonym
- Ethyl o-hydroxybenzoate Synonym
- Ethyl salicylate Synonym
- Salicylic ether Synonym
- Sal Ethyl Synonym
- Ethyl 2-hydroxybenzoate Synonym
- Mesotol Synonym
- Salotan Synonym
- o-(Ethoxycarbonyl)phenol Synonym
- 2-Ethoxycarbonylphenol Synonym
- 2-Hydroxybenzoic acid ethyl ester Synonym
- NSC 8209 Synonym
- 2-Carboethoxyphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1299 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_salicylate | CAS Common Chemistry |
| Boiling Point | 232.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GYCKQBWUSACYIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1 °C | CAS Common Chemistry |
| Name | Ethyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5688999999999997 | RDKit |
| 1.5689 | RDKit | |
| Molar Refractivity | 44.06330000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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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Quick conversion
MW = 166.18 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
