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Molecule
Zingerone
CAS: 122-48-5 · C11H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-48-5
- Molecular Formula
- C11H14O3
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
122-48-5
SMILES
COc1cc(CCC(C)=O)ccc1O
InChI Key
OJYLAHXKWMRDGS-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
Names and Synonyms
- Zingerone Synonym
- 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)- Synonym
- 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone Synonym
- 4-Hydroxy-3-methoxybenzylacetone Synonym
- (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone Synonym
- 3-Methoxy-4-hydroxybenzylacetone Synonym
- Vanillylacetone Synonym
- Zingiberone Synonym
- Zingerone Synonym
- [0]-Paradol Synonym
- Gingerone Synonym
- NSC 15335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.23000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Zingerone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.5 °C | CAS Common Chemistry |
| Name | Zingerone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9224 | RDKit |
| 2.05 | chempirical lib | |
| Molar Refractivity | 53.66080000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 194.094294308 g/mol | RDKit |
| Boiling Point | 187-188 °C @ 14 Torr | CAS Common Chemistry |
| Density | 1.138-1.139 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O3.
