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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
Names and Synonyms:
Anethole
Benzene, 1-methoxy-4-(1-propen-1-yl)-
Anisole, p-propenyl-
Benzene, 1-methoxy-4-(1-propenyl)-
1-Methoxy-4-(1-propen-1-yl)benzene
Anise camphor
Isoestragole
p-Methoxy-β-methylstyrene
1-Methoxy-4-propenylbenzene
Oil of aniseed
p-Propenylphenyl methyl ether
Anethole
1-Propene, 1-(4-methoxyphenyl)-
Anethol
4-Methoxy-1-propenylbenzene
Nauli gum
p-1-Propenylanisole
1-Methoxy-4-(1-propenyl)benzene
4-Methoxypropenylbenzene
p-Propenylanisole
4-Propenylanisole
p-Anethole
4-(1-Propenyl)anisole
NSC 4018
1-(4-Methoxyphenyl)-1-propene
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
Key Properties
Boiling Point
234 °C
CAS Common Chemistry
Melting Point
21.3 °C
CAS Common Chemistry
Density
0.99 g/cm³
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 | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9878 g/cm3 @ Temp: 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 |
| Molar Refractivity | 47.70200000000003 | RDKit |
