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Anethole
CAS: 4180-23-8 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4180-23-8
Molecular Formula:
C10H12O
Molecular Weight:
148.20499999999998 g/mol
Names and Synonyms:
Anethole
(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene
NSC 209529
1-Methoxy-4-[(1E)-1-propenyl]benzene
(E)-Anethol
(E)-1-p-Methoxyphenylpropene
trans-1-p-Anisylpropene
trans-4-(1-Propenyl)anisole
trans-1-(p-Methoxyphenyl)-1-propene
(E)-1-(4-Methoxyphenyl)propene
trans-p-Anethole
(E)-Anethole
trans-p-Methoxy-β-methylstyrene
trans-1-(4-Methoxyphenyl)-1-propene
trans-1-(p-Methoxyphenyl)propene
trans-Anethol
trans-Anethole
1-Methoxy-4-(1E)-1-propen-1-ylbenzene
Benzene, 1-methoxy-4-(1E)-1-propenyl-
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
Anisole, p-propenyl-, (E)-
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
Identifiers:
SMILES:
C/C=C/c1ccc(OC)cc1
InChI:
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
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 |
| wikipedia_url | https://en.wikipedia.org/wiki/Anethole None | Legacy Database |
| cas-boiling-point | 234 °C None | Legacy Database |
| cas-canonical-smile | O(C1=CC=C(C=C1)C=CC)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/b4-3+ None | Legacy Database |
| cas-inchi-key | InChIKey=RUVINXPYWBROJD-ONEGZZNKSA-N None | Legacy Database |
| cas-melting-point | 21.35 °C None | Legacy Database |
| cas-name | trans-Anethole None | Legacy Database |
| wikipedia-name | Anethole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.70200000000003 | RDKit |
