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Dehydrozingerone
CAS: 1080-12-2 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1080-12-2
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Dehydrozingerone
3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-
4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one
3-Methoxy-4-hydroxybenzalacetone
Dehydrozingerone
Feruloylmethane
[0]-Paradol, dehydro-
Dehydro[0]-paradol
4-Hydroxy-3-methoxystyryl methyl ketone
4-Hydroxy-3-methoxybenzylideneacetone
Vanillalacetone
NSC 26613
NSC 4019
NSC 44708
NSC 45411
NSC 5316
Dehydrogingerone
Identifiers:
SMILES:
COc1cc(C=CC(C)=O)ccc1O
InChI:
InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3
Key Properties
Melting Point
129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.214 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFWKBSMFXWNGRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | Dehydrozingerone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0029999999999997 | RDKit |
| Molar Refractivity | 54.373800000000024 | RDKit |
