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Estragole
CAS: 140-67-0 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-67-0
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
Estragole
Benzene, 1-methoxy-4-(2-propen-1-yl)-
Anisole, p-allyl-
Estragole
Benzene, 1-methoxy-4-(2-propenyl)-
Ether, p-allylphenyl methyl
1-Methoxy-4-(2-propen-1-yl)benzene
p-Allylanisole
Chavicol methyl ether
Esdragol
Esdragon
Isoanethole
p-Methoxyallylbenzene
Methyl chavicol
Chavicol, O-methyl-
Esdragole
4-Methoxyallylbenzene
4-Allylanisole
3-(p-Methoxyphenyl)propene
Estragol
4-Allylmethoxybenzene
1-Allyl-4-methoxybenzene
Chavicol, methyl-
1-Methoxy-4-(2-propenyl)benzene
p-Allylphenyl methyl ether
3-(p-Methoxyphenyl)-1-propene
3-(4-Methoxyphenyl)-1-propene
NSC 404113
O-Methylchavicol
Estragenole
AUSTL 21320
Esteragol
3-(4-Methoxyphenyl)propene
Identifiers:
SMILES:
C=CCc1ccc(OC)cc1
InChI:
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
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 | 148.20 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Estragole None | Legacy Database |
| cas-boiling-point | 215.5 °C None | Legacy Database |
| cas-canonical-smile | O(C1=CC=C(C=C1)CC=C)C None | Legacy Database |
| cas-density | 0.9645 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 28-35 °C None | Legacy Database |
| cas-name | Estragole None | Legacy Database |
| wikipedia-name | Estragole None | Legacy Database |
| LogP | 2.4237 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.89500000000003 | RDKit |
