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Methyl Salicylate
CAS: 119-36-8 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-36-8
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
Methyl Salicylate
Holly oil
PredaLure
Methyl ester 2-hydroxy benzoic acid
Methyl ester of 2-hydroxy benzoic acid
Ben Gay
NSC 8204
2-Carbomethoxyphenol
Wintergreen oil
Anthrapole ND
2-(Methoxycarbonyl)phenol
Flucarmit
Exagien
Analgit
2-Hydroxybenzoic acid methyl ester
o-Hydroxybenzoic acid methyl ester
Methyl 2-hydroxybenzoate
Methyl salicylate
Methyl o-hydroxybenzoate
Salicylic acid, methyl ester
Benzoic acid, 2-hydroxy-, methyl ester
Identifiers:
SMILES:
COC(=O)c1ccccc1O
InChI:
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_salicylate | Legacy Database | |
| cas-boiling-point | 220-224 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC)C=1C=CC=CC1O | Legacy Database | |
| cas-density | 1.184 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=OSWPMRLSEDHDFF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -8.6 °C | Legacy Database | |
| cas-name | Methyl salicylate | Legacy Database | |
| wikipedia-name | Methyl salicylate | Legacy Database | |
| LogP | 1.1787999999999998 | RDKit | |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.446300000000015 | RDKit |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
