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Molecule
Homosalate
CAS: 118-56-9 · C16H22O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-56-9
- Molecular Formula
- C16H22O3
- Molecular Mass
- 262.35 g/mol
Identifiers
CAS Registry Number
118-56-9
SMILES
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1
InChI Key
WSSJONWNBBTCMG-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3
Names and Synonyms
- Homosalate Synonym
- Benzoic acid, 2-hydroxy-, 3,3,5-trimethylcyclohexyl ester Synonym
- Salicylic acid, 3,3,5-trimethylcyclohexyl ester Synonym
- Cyclohexanol, 3,3,5-trimethyl-, salicylate Synonym
- Heliophan Synonym
- Homosalate Synonym
- 3,3,5-Trimethylcyclohexyl salicylate Synonym
- Heliopan Synonym
- Homomenthyl salicylate Synonym
- Filtrosol A Synonym
- Kemester Synonym
- Neo Heliopan Synonym
- Eusolex HMS Synonym
- Kemester HMS Synonym
- Neo Heliopan HMS Synonym
- Heliopan HMS Synonym
- Uniderm Homsal Synonym
- NSC 164918 Synonym
- Parsol HMS Synonym
- 3,3,5-Trimethylcyclohexyl 2-hydroxybenzoate Synonym
- Escalol HMS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.35 g/mol | CAS Common Chemistry |
| 262.349 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homosalate | CAS Common Chemistry |
| Boiling Point | 163 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(C)CC(C)(C)C1)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17/h4-7,11-12,17H,8-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSSJONWNBBTCMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Homosalate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.7638000000000025 | RDKit |
| 3.7638 | RDKit | |
| 3.75 | chempirical lib | |
| Molar Refractivity | 74.10630000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 262.156894564 g/mol | RDKit |
| Density | 1.045-1.048 g/cm3 @ 25 °C | CAS Common Chemistry |
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
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 = 262.35 g/mol. Edit any field — others recompute live.
