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Molecule
Β-Asarone
CAS: 5273-86-9 · C12H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5273-86-9
- Molecular Formula
- C12H16O3
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
5273-86-9
SMILES
C/C=Cc1cc(OC)c(OC)cc1OC
InChI Key
RKFAZBXYICVSKP-WAYWQWQTSA-N
InChI
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
Names and Synonyms
- Β-Asarone Synonym
- Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propen-1-yl- Synonym
- Benzene, 1,2,4-trimethoxy-5-propenyl-, (Z)- Synonym
- β-Asarone Synonym
- Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)- Synonym
- Benzene, 1,2,4-trimethoxy-5-(1Z)-1-propenyl- Synonym
- 1,2,4-Trimethoxy-5-(1Z)-1-propen-1-ylbenzene Synonym
- cis-β-Asarone Synonym
- cis-Isoasarone Synonym
- cis-Asarone Synonym
- (Z)-Asarone Synonym
- (Z)-Azarone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.257 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(OC)C(C=CC)=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=RKFAZBXYICVSKP-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | β-Asarone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.7455000000000007 | RDKit |
| 2.7455 | RDKit | |
| Molar Refractivity | 60.80600000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
