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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
Names and Synonyms:
Hexyl Salicylate
Benzoic acid, 2-hydroxy-, hexyl ester
Salicylic acid, hexyl ester
Hexyl salicylate
n-Hexyl salicylate
1-Hexyl salicylate
Hexyl 2-hydroxybenzoate
Identifiers:
SMILES:
CCCCCCOC(=O)c1ccccc1O
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
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 | 222.28 g/mol | CAS Common Chemistry |
| 222.28400000000002 g/mol | RDKit | |
| 222.125594436 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 |
| Molar Refractivity | 62.531300000000044 | RDKit |
