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Methylisoeugenol
CAS: 93-16-3 | C11H14O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
93-16-3
Molecular Formula:
C11H14O2
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Methylisoeugenol
Benzene, 1,2-dimethoxy-4-(1-propen-1-yl)-
Benzene, 1,2-dimethoxy-4-propenyl-
Benzene, 1,2-dimethoxy-4-(1-propenyl)-
Veratrole, 4-propenyl-
1,2-Dimethoxy-4-(1-propen-1-yl)benzene
Isoeugenol methyl ether
Isoeugenyl methyl ether
Isohomogenol
4-Propenylveratrole
Methylisoeugenol
O-Methylisoeugenol
1-(3,4-Dimethoxyphenyl)-1-propene
3,4-Dimethoxypropenylbenzene
4-Propenyl-1,2-dimethoxybenzene
1-Veratryl-1-propene
1,2-Dimethoxy-4-(1-propenyl)benzene
3-(3,4-Dimethoxyphenyl)-2-propene
4-(1-Propenyl)-1,2-dimethoxybenzene
NSC 46111
3,4-Dimethoxy-β-methylstyrene
1,2-Dimethoxy-4-propeneylbenzene
Identifiers:
SMILES:
CC=Cc1ccc(OC)c(OC)c1
InChI:
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3
Key Properties
Boiling Point
270.5 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Density
1.05 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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0504 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 270.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C=CC)C=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NNWHUJCUHAELCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | Methylisoeugenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.736900000000001 | RDKit |
| Molar Refractivity | 54.25400000000003 | RDKit |
