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Molecule
Methylisoeugenol
CAS: 93-16-3 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-16-3
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
93-16-3
SMILES
CC=Cc1ccc(OC)c(OC)c1
InChI Key
NNWHUJCUHAELCL-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3
Names and Synonyms
- Methylisoeugenol Synonym
- Benzene, 1,2-dimethoxy-4-(1-propen-1-yl)- Synonym
- Benzene, 1,2-dimethoxy-4-propenyl- Synonym
- Benzene, 1,2-dimethoxy-4-(1-propenyl)- Synonym
- Veratrole, 4-propenyl- Synonym
- 1,2-Dimethoxy-4-(1-propen-1-yl)benzene Synonym
- Isoeugenol methyl ether Synonym
- Isoeugenyl methyl ether Synonym
- Isohomogenol Synonym
- 4-Propenylveratrole Synonym
- Methylisoeugenol Synonym
- O-Methylisoeugenol Synonym
- 1-(3,4-Dimethoxyphenyl)-1-propene Synonym
- 3,4-Dimethoxypropenylbenzene Synonym
- 4-Propenyl-1,2-dimethoxybenzene Synonym
- 1-Veratryl-1-propene Synonym
- 1,2-Dimethoxy-4-(1-propenyl)benzene Synonym
- 3-(3,4-Dimethoxyphenyl)-2-propene Synonym
- 4-(1-Propenyl)-1,2-dimethoxybenzene Synonym
- NSC 46111 Synonym
- 3,4-Dimethoxy-β-methylstyrene Synonym
- 1,2-Dimethoxy-4-propeneylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23099999999997 g/mol | RDKit | |
| 178.231 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0504 g/cm3 @ 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 |
| 2.7369 | RDKit | |
| Molar Refractivity | 54.25400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 178.099379688 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
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MW = 178.23 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
