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Molecule
[8]-Shogaol
CAS: 36700-45-5 · C19H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36700-45-5
- Molecular Formula
- C19H28O3
- Molecular Mass
- 304.43 g/mol
Identifiers
CAS Registry Number
36700-45-5
SMILES
CCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
InChI Key
LGZSMXJRMTYABD-UHFFFAOYSA-N
InChI
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3
Names and Synonyms
- [8]-Shogaol Common Name
- 4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-4-dodecen-3-one Synonym
- [8]-Shogaol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.43 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CCCCCCCC)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGZSMXJRMTYABD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [8]-Shogaol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.819200000000006 | RDKit |
| 4.8192 | RDKit | |
| 4.81 | chempirical lib | |
| Molar Refractivity | 90.50280000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 304.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 304.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H28O3.
