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N-Octyl Salicylate
CAS: 6969-49-9 | C15H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6969-49-9
Molecular Formula:
C15H22O3
Molecular Mass:
250.34 g/mol
Names and Synonyms:
N-Octyl Salicylate
Benzoic acid, 2-hydroxy-, octyl ester
Salicylic acid, octyl ester
Octyl salicylate
n-Octyl salicylate
NSC 28914
NSC 68365
Octyl 2-hydroxybenzoate
Identifiers:
SMILES:
CCCCCCCCOC(=O)c1ccccc1O
InChI:
InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3
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 | 250.34 g/mol | CAS Common Chemistry |
| 250.33800000000002 g/mol | RDKit | |
| 250.156894564 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-15(17)13-10-7-8-11-14(13)16/h7-8,10-11,16H,2-6,9,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCJLCOAEJIHPCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | n-Octyl salicylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.9095000000000035 | RDKit |
| Molar Refractivity | 71.76530000000004 | RDKit |
