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Molecule
Paradol
CAS: 27113-22-0 · C17H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27113-22-0
- Molecular Formula
- C17H26O3
- Molecular Mass
- 278.39 g/mol
Identifiers
CAS Registry Number
27113-22-0
SMILES
CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
InChI Key
CZNLTCTYLMYLHL-UHFFFAOYSA-N
InChI
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
Names and Synonyms
- Paradol Common Name
- 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-3-decanone Synonym
- [6]-Paradol Synonym
- Heptyl 4-hydroxy-3-methoxyphenethyl ketone Synonym
- Paradol Synonym
- [6]-Gingerone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.39 g/mol | CAS Common Chemistry |
| 278.392 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0690 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Paradol | CAS Common Chemistry |
| Canonical SMILES | O=C(CCC1=CC=C(O)C(OC)=C1)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZNLTCTYLMYLHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Paradol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.2630000000000035 | RDKit |
| 4.263 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 81.36280000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 278.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 278.39 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O3.
