Back to Search
Molecule
Hexyl Salicylate
CAS: 6259-76-3 · C13H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6259-76-3
- Molecular Formula
- C13H18O3
- Molecular Mass
- 222.28 g/mol
Identifiers
CAS Registry Number
6259-76-3
SMILES
CCCCCCOC(=O)c1ccccc1O
InChI Key
DUKPKQFHJQGTGU-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
Names and Synonyms
- Hexyl Salicylate Synonym
- Benzoic acid, 2-hydroxy-, hexyl ester Synonym
- Salicylic acid, hexyl ester Synonym
- Hexyl salicylate Synonym
- n-Hexyl salicylate Synonym
- 1-Hexyl salicylate Synonym
- Hexyl 2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.28 g/mol | CAS Common Chemistry |
| 222.28400000000002 g/mol | RDKit | |
| 222.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUKPKQFHJQGTGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.129300000000002 | RDKit |
| 3.1293 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 62.531300000000044 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 222.125594436 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
Convert
Quick conversion
MW = 222.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O3.
