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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 Mass:
150.18 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
Key Properties
Boiling Point
147-149 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
48 °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 | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxychavicol | CAS Common Chemistry |
| Boiling Point | 147-149 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FHEHIXJLCWUPCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Hydroxychavicol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.8262999999999996 | RDKit |
| Molar Refractivity | 43.672600000000024 | RDKit |
