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Molecule
Propyl Salicylate
CAS: 607-90-9 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 607-90-9
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
607-90-9
SMILES
CCCOC(=O)c1ccccc1O
InChI Key
LZFIOSVZIQOVFW-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3
Names and Synonyms
- Propyl Salicylate Common Name
- Benzoic acid, 2-hydroxy-, propyl ester Synonym
- Salicylic acid, propyl ester Synonym
- Propyl salicylate Synonym
- Propyl o-hydroxybenzoate Synonym
- n-Propyl salicylate Synonym
- NSC 8221 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Boiling Point | 239 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h3-6,11H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZFIOSVZIQOVFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Propyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.959 | RDKit |
| Molar Refractivity | 48.68030000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 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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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
