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Molecule
[6]-Shogaol
CAS: 555-66-8 · C17H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-66-8
- Molecular Formula
- C17H24O3
- Molecular Mass
- 276.38 g/mol
Identifiers
CAS Registry Number
555-66-8
SMILES
CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
InChI Key
OQWKEEOHDMUXEO-UHFFFAOYSA-N
InChI
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3
Names and Synonyms
- [6]-Shogaol Common Name
- 4-Decen-3-one, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-4-decen-3-one Synonym
- Shogaol Synonym
- [6]-Shogaol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.38 g/mol | CAS Common Chemistry |
| 276.376 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0448 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CCCCCC)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQWKEEOHDMUXEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [6]-Shogaol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.039000000000003 | RDKit |
| 4.039 | RDKit | |
| 4.03 | chempirical lib | |
| Molar Refractivity | 81.26880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 276.172544628 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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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 = 276.38 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H24O3.
