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Chavicol
CAS: 501-92-8 | C9H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-92-8
Molecular Formula:
C9H10O
Molecular Weight:
134.17799999999997 g/mol
Names and Synonyms:
Chavicol
Phenol, 4-(2-propen-1-yl)-
Phenol, p-allyl-
Chavicol
Phenol, 4-(2-propenyl)-
4-(2-Propen-1-yl)phenol
p-Allylphenol
γ-(p-Hydroxyphenyl)-α-propylene
p-Hydroxyallylbenzene
4-Allylphenol
3-(p-Hydroxyphenyl)-1-propene
NSC 290195
4-(2-Propenyl)phenol
(4-Hydroxyphenyl)-2-propene
1-Allyl-4-hydroxybenzene
Identifiers:
SMILES:
C=CCc1ccc(O)cc1
InChI:
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,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 | 134.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chavicol None | Legacy Database |
| cas-boiling-point | 238 °C None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1)CC=C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RGIBXDHONMXTLI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 15.8 °C None | Legacy Database |
| cas-name | Chavicol None | Legacy Database |
| wikipedia-name | Chavicol None | Legacy Database |
| LogP | 2.1207000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.007800000000024 | RDKit |
