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Anethole
CAS: 104-46-1 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-46-1
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
Anethole
4-Propenylanisole
1-(4-Methoxyphenyl)-1-propene
NSC 4018
4-(1-Propenyl)anisole
p-Anethole
p-Propenylanisole
4-Methoxypropenylbenzene
1-Methoxy-4-(1-propenyl)benzene
p-1-Propenylanisole
Nauli gum
4-Methoxy-1-propenylbenzene
Anethol
1-Propene, 1-(4-methoxyphenyl)-
Anethole
p-Propenylphenyl methyl ether
Oil of aniseed
1-Methoxy-4-propenylbenzene
p-Methoxy-β-methylstyrene
Isoestragole
Anise camphor
1-Methoxy-4-(1-propen-1-yl)benzene
Benzene, 1-methoxy-4-(1-propenyl)-
Anisole, p-propenyl-
Benzene, 1-methoxy-4-(1-propen-1-yl)-
Identifiers:
SMILES:
CC=Cc1ccc(OC)cc1
InChI:
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
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
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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.728300000000001 | RDKit |
| molecular_mass | 148.20 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-canonical-smile | O(C1=CC=C(C=C1)C=CC)C None | Legacy Database |
| cas-density | 0.9878 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RUVINXPYWBROJD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 21.3 °C None | Legacy Database |
| cas-name | Anethole None | Legacy Database |
| cas-boiling-point | 234 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.70200000000003 | RDKit |
