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Molecule
N-Octyl Salicylate
CAS: 6969-49-9 · C15H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6969-49-9
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
6969-49-9
SMILES
CCCCCCCCOC(=O)c1ccccc1O
InChI Key
WCJLCOAEJIHPCW-UHFFFAOYSA-N
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
Names and Synonyms
- N-Octyl Salicylate Common Name
- Benzoic acid, 2-hydroxy-, octyl ester Synonym
- Salicylic acid, octyl ester Synonym
- Octyl salicylate Synonym
- n-Octyl salicylate Synonym
- NSC 28914 Synonym
- NSC 68365 Synonym
- Octyl 2-hydroxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33800000000002 g/mol | RDKit | |
| 250.338 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 |
| 3.9095 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 71.76530000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 250.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
