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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
Names and Synonyms:
Ethyl Salicylate
Benzoic acid, 2-hydroxy-, ethyl ester
Salicylic acid, ethyl ester
Ethyl o-hydroxybenzoate
Ethyl salicylate
Salicylic ether
Sal Ethyl
Ethyl 2-hydroxybenzoate
Mesotol
Salotan
o-(Ethoxycarbonyl)phenol
2-Ethoxycarbonylphenol
2-Hydroxybenzoic acid ethyl ester
NSC 8209
2-Carboethoxyphenol
Identifiers:
SMILES:
CCOC(=O)c1ccccc1O
InChI:
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
Key Properties
Boiling Point
232.5 °C
CAS Common Chemistry
Melting Point
1 °C
CAS Common Chemistry
Density
1.13 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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1299 g/cm3 @ Temp: 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 |
| Molar Refractivity | 44.06330000000003 | RDKit |
