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Molecule
Anethole
CAS: 4180-23-8 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4180-23-8
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
4180-23-8
SMILES
C/C=C/c1ccc(OC)cc1
InChI Key
RUVINXPYWBROJD-ONEGZZNKSA-N
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
Names and Synonyms
- Anethole Common Name
- Benzene, 1-methoxy-4-(1E)-1-propen-1-yl- Synonym
- Anisole, p-propenyl-, (E)- Synonym
- Benzene, 1-methoxy-4-(1-propenyl)-, (E)- Synonym
- Benzene, 1-methoxy-4-(1E)-1-propenyl- Synonym
- 1-Methoxy-4-(1E)-1-propen-1-ylbenzene Synonym
- trans-Anethole Synonym
- trans-Anethol Synonym
- trans-1-(p-Methoxyphenyl)propene Synonym
- trans-1-(4-Methoxyphenyl)-1-propene Synonym
- trans-p-Methoxy-β-methylstyrene Synonym
- (E)-Anethole Synonym
- trans-p-Anethole Synonym
- (E)-1-(4-Methoxyphenyl)propene Synonym
- trans-1-(p-Methoxyphenyl)-1-propene Synonym
- trans-4-(1-Propenyl)anisole Synonym
- trans-1-p-Anisylpropene Synonym
- (E)-1-p-Methoxyphenylpropene Synonym
- (E)-Anethol Synonym
- 1-Methoxy-4-[(1E)-1-propenyl]benzene Synonym
- NSC 209529 Synonym
- (E)-1-Methoxy-4-(prop-1-en-1-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.205 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 |
| 2.7283 | RDKit | |
| Molar Refractivity | 47.70200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
