Back to Search
Hydroxychavicol
CAS: 1126-61-0 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-61-0
Molecular Formula:
C9H10O2
Molecular Weight:
150.17699999999996 g/mol
Names and Synonyms:
Hydroxychavicol
1,2-Benzenediol, 4-(2-propen-1-yl)-
Pyrocatechol, 4-allyl-
1,2-Benzenediol, 4-(2-propenyl)-
4-(2-Propen-1-yl)-1,2-benzenediol
4-Allylcatechol
1,2-Dihydroxy-4-allylbenzene
4-Allyl-1,2-dihydroxybenzene
1-Allyl-3,4-dihydroxybenzene
4-Allylpyrocatechol
4-(2′-Propenyl)-1,2-benzenediol
Hydroxychavicol
4-(2-Propenyl)-1,2-benzenediol
Desmethyleugenol
4-Allyl-1,2-Benzenediol
3,4-Dihydroxyallylbenzene
p-Allylcatechol
Identifiers:
SMILES:
C=CCc1ccc(O)c(O)c1
InChI:
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Hydroxychavicol None | Legacy Database |
| cas-boiling-point | 147-149 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1O)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FHEHIXJLCWUPCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C None | Legacy Database |
| cas-name | Hydroxychavicol None | Legacy Database |
| wikipedia-name | Hydroxychavicol None | Legacy Database |
| LogP | 1.8262999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.672600000000024 | RDKit |
