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Benzyl Isoeugenol
CAS: 120-11-6 | C17H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-11-6
Molecular Formula:
C17H18O2
Molecular Mass:
254.33 g/mol
Names and Synonyms:
Benzyl Isoeugenol
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-
Benzene, 1-(benzyloxy)-2-methoxy-4-propenyl-
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propenyl)-
2-Methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)benzene
Benzyl isoeugenol
Benzyl isoeugenol ether
Benzyl 2-methoxy-4-propenylphenyl ether
Isoeugenol, benzyl ether
NSC 46157
Isoeugenyl benzyl ether
Identifiers:
SMILES:
CC=Cc1ccc(OCc2ccccc2)c(OC)c1
InChI:
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3
Key Properties
Boiling Point
198-204 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
46-52 °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 | 254.33 g/mol | CAS Common Chemistry |
| 254.329 g/mol | RDKit | |
| 254.130679816 g/mol | RDKit | |
| Boiling Point | 198-204 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC(=CC=C1OCC=2C=CC=CC2)C=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKSSSKBJDZDZTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-52 °C | CAS Common Chemistry |
| Name | Benzyl isoeugenol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.307300000000003 | RDKit |
| Molar Refractivity | 78.47600000000004 | RDKit |
