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Molecule
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
Identifiers
CAS Registry Number
120-11-6
SMILES
CC=Cc1ccc(OCc2ccccc2)c(OC)c1
InChI Key
YKSSSKBJDZDZTD-UHFFFAOYSA-N
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
Names and Synonyms
- Benzyl Isoeugenol Common Name
- Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)- Synonym
- Benzene, 1-(benzyloxy)-2-methoxy-4-propenyl- Synonym
- Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propenyl)- Synonym
- 2-Methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)benzene Synonym
- Benzyl isoeugenol Synonym
- Benzyl isoeugenol ether Synonym
- Benzyl 2-methoxy-4-propenylphenyl ether Synonym
- Isoeugenol, benzyl ether Synonym
- NSC 46157 Synonym
- Isoeugenyl benzyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 46-52 °C | CAS Common Chemistry |
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.329 g/mol | RDKit | |
| 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 |
| 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 |
| 4.3073 | RDKit | |
| Molar Refractivity | 78.47600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 254.130679816 g/mol | RDKit |
| Boiling Point | 198-204 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 254.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O2.
