Back to Search
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 Mass:
148.20 g/mol
Names and Synonyms:
Anethole
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
Anisole, p-propenyl-, (E)-
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
Benzene, 1-methoxy-4-(1E)-1-propenyl-
1-Methoxy-4-(1E)-1-propen-1-ylbenzene
trans-Anethole
trans-Anethol
trans-1-(p-Methoxyphenyl)propene
trans-1-(4-Methoxyphenyl)-1-propene
trans-p-Methoxy-β-methylstyrene
(E)-Anethole
trans-p-Anethole
(E)-1-(4-Methoxyphenyl)propene
trans-1-(p-Methoxyphenyl)-1-propene
trans-4-(1-Propenyl)anisole
trans-1-p-Anisylpropene
(E)-1-p-Methoxyphenylpropene
(E)-Anethol
1-Methoxy-4-[(1E)-1-propenyl]benzene
NSC 209529
(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene
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+
Key Properties
Boiling Point
234 °C
CAS Common Chemistry
Melting Point
21.35 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anethole | CAS Common Chemistry |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)C=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=RUVINXPYWBROJD-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 21.35 °C | CAS Common Chemistry |
| Name | trans-Anethole | CAS Common Chemistry |
| Anethole | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.728300000000001 | RDKit |
| Molar Refractivity | 47.70200000000003 | RDKit |
