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Molecule
Anethole
CAS: 104-46-1 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-46-1
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
104-46-1
SMILES
CC=Cc1ccc(OC)cc1
InChI Key
RUVINXPYWBROJD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
Names and Synonyms
- Anethole Common Name
- Benzene, 1-methoxy-4-(1-propen-1-yl)- Synonym
- Anisole, p-propenyl- Synonym
- Benzene, 1-methoxy-4-(1-propenyl)- Synonym
- 1-Methoxy-4-(1-propen-1-yl)benzene Synonym
- Anise camphor Synonym
- Isoestragole Synonym
- p-Methoxy-β-methylstyrene Synonym
- 1-Methoxy-4-propenylbenzene Synonym
- Oil of aniseed Synonym
- p-Propenylphenyl methyl ether Synonym
- Anethole Synonym
- 1-Propene, 1-(4-methoxyphenyl)- Synonym
- Anethol Synonym
- 4-Methoxy-1-propenylbenzene Synonym
- Nauli gum Synonym
- p-1-Propenylanisole Synonym
- 1-Methoxy-4-(1-propenyl)benzene Synonym
- 4-Methoxypropenylbenzene Synonym
- p-Propenylanisole Synonym
- 4-Propenylanisole Synonym
- p-Anethole Synonym
- 4-(1-Propenyl)anisole Synonym
- NSC 4018 Synonym
- 1-(4-Methoxyphenyl)-1-propene 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 | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9878 g/cm3 @ 20 °C | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RUVINXPYWBROJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21.3 °C | CAS Common Chemistry |
| Name | 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; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
