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Molecule
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
Identifiers
CAS Registry Number
1126-61-0
SMILES
C=CCc1ccc(O)c(O)c1
InChI Key
FHEHIXJLCWUPCZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
Names and Synonyms
- Hydroxychavicol Synonym
- 1,2-Benzenediol, 4-(2-propen-1-yl)- Synonym
- Pyrocatechol, 4-allyl- Synonym
- 1,2-Benzenediol, 4-(2-propenyl)- Synonym
- 4-(2-Propen-1-yl)-1,2-benzenediol Synonym
- 4-Allylcatechol Synonym
- 1,2-Dihydroxy-4-allylbenzene Synonym
- 4-Allyl-1,2-dihydroxybenzene Synonym
- 1-Allyl-3,4-dihydroxybenzene Synonym
- 4-Allylpyrocatechol Synonym
- 4-(2′-Propenyl)-1,2-benzenediol Synonym
- Hydroxychavicol Synonym
- 4-(2-Propenyl)-1,2-benzenediol Synonym
- Desmethyleugenol Synonym
- 4-Allyl-1,2-Benzenediol Synonym
- 3,4-Dihydroxyallylbenzene Synonym
- p-Allylcatechol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.177 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxychavicol | 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 |
| 1.8263 | RDKit | |
| Molar Refractivity | 43.672600000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
| Boiling Point | 147-149 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
