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Elemicin
CAS: 487-11-6 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
487-11-6
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Elemicin
Benzene, 1,2,3-trimethoxy-5-(2-propen-1-yl)-
Elemicin
Benzene, 5-allyl-1,2,3-trimethoxy-
Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-
1,2,3-Trimethoxy-5-(2-propen-1-yl)benzene
3,4,5-Trimethoxyallylbenzene
4-Allyl-1,2,6-trimethoxybenzene
5-(Prop-2-enyl)-1,2,3-trimethoxybenzene
1-Allyl-3,4,5-trimethoxybenzene
1,2,3-Trimethoxy-5-(2-propenyl)benzene
5-Allyl-1,2,3-trimethoxybenzene
1-(3,4,5-Trimethoxyphenyl)-2-propene
NSC 16704
Identifiers:
SMILES:
C=CCc1cc(OC)c(OC)c(OC)c1
InChI:
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
Key Properties
Boiling Point
152-156 °C
CAS Common Chemistry
Density
1.06 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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999995 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0630 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 152-156 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C(C=C(OC)C1OC)CC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BPLQKQKXWHCZSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Elemicin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.440900000000001 | RDKit |
| Molar Refractivity | 59.99900000000004 | RDKit |
