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Asarone
CAS: 2883-98-9 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2883-98-9
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Asarone
Benzene, 1,2,4-trimethoxy-5-(1E)-1-propen-1-yl-
Benzene, 1,2,4-trimethoxy-5-propenyl-, (E)-
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-
Isoasaron
Benzene, 1,2,4-trimethoxy-5-(1E)-1-propenyl-
1,2,4-Trimethoxy-5-(1E)-1-propen-1-ylbenzene
Asaron
trans-Asarone
Asarum camphor
Asarone
α-Asarone
trans-Isoasaron
trans-Isoasarone
(E)-Asarone
α-Asaron
(E)-1,2,4-Trimethoxy-5-(prop-1-en-1-yl)benzene
1,2,4-Trimethoxy-5[(1E)-1-propenyl]benzene
Identifiers:
SMILES:
C/C=C/c1cc(OC)c(OC)cc1OC
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+
Key Properties
Boiling Point
296 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
62-63 °C
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Asarone | CAS Common Chemistry |
| Boiling Point | 296 °C @ Press: 760 Torr | CAS Common Chemistry |
| 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-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 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 |
| Molar Refractivity | 60.80600000000004 | RDKit |
