Back to Search
Molecule
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
Identifiers
CAS Registry Number
487-11-6
SMILES
C=CCc1cc(OC)c(OC)c(OC)c1
InChI Key
BPLQKQKXWHCZSS-UHFFFAOYSA-N
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
Names and Synonyms
- Elemicin Synonym
- Benzene, 1,2,3-trimethoxy-5-(2-propen-1-yl)- Synonym
- Elemicin Synonym
- Benzene, 5-allyl-1,2,3-trimethoxy- Synonym
- Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- Synonym
- 1,2,3-Trimethoxy-5-(2-propen-1-yl)benzene Synonym
- 3,4,5-Trimethoxyallylbenzene Synonym
- 4-Allyl-1,2,6-trimethoxybenzene Synonym
- 5-(Prop-2-enyl)-1,2,3-trimethoxybenzene Synonym
- 1-Allyl-3,4,5-trimethoxybenzene Synonym
- 1,2,3-Trimethoxy-5-(2-propenyl)benzene Synonym
- 5-Allyl-1,2,3-trimethoxybenzene Synonym
- 1-(3,4,5-Trimethoxyphenyl)-2-propene Synonym
- NSC 16704 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999995 g/mol | RDKit | |
| 208.257 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0630 g/cm3 @ 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 |
| 2.4409 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 59.99900000000004 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
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
Convert
Quick conversion
MW = 208.26 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
