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Molecule
Estragole
CAS: 140-67-0 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-67-0
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
140-67-0
SMILES
C=CCc1ccc(OC)cc1
InChI Key
ZFMSMUAANRJZFM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
Names and Synonyms
- Estragole Synonym
- Benzene, 1-methoxy-4-(2-propen-1-yl)- Synonym
- Anisole, p-allyl- Synonym
- Estragole Synonym
- Benzene, 1-methoxy-4-(2-propenyl)- Synonym
- Ether, p-allylphenyl methyl Synonym
- 1-Methoxy-4-(2-propen-1-yl)benzene Synonym
- p-Allylanisole Synonym
- Chavicol methyl ether Synonym
- Esdragol Synonym
- Esdragon Synonym
- Isoanethole Synonym
- p-Methoxyallylbenzene Synonym
- Methyl chavicol Synonym
- Chavicol, O-methyl- Synonym
- Esdragole Synonym
- 4-Methoxyallylbenzene Synonym
- 4-Allylanisole Synonym
- 3-(p-Methoxyphenyl)propene Synonym
- Estragol Synonym
- 4-Allylmethoxybenzene Synonym
- 1-Allyl-4-methoxybenzene Synonym
- Chavicol, methyl- Synonym
- 1-Methoxy-4-(2-propenyl)benzene Synonym
- p-Allylphenyl methyl ether Synonym
- 3-(p-Methoxyphenyl)-1-propene Synonym
- 3-(4-Methoxyphenyl)-1-propene Synonym
- NSC 404113 Synonym
- O-Methylchavicol Synonym
- Estragenole Synonym
- AUSTL 21320 Synonym
- Esteragol Synonym
- 3-(4-Methoxyphenyl)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 | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9645 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Estragole | CAS Common Chemistry |
| Boiling Point | 215.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=C1)CC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28-35 °C | CAS Common Chemistry |
| Name | Estragole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.4237 | RDKit |
| Molar Refractivity | 46.89500000000003 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 = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
