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Molecule
Propenylguaethol
CAS: 94-86-0 · C11H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-86-0
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
94-86-0
SMILES
CC=Cc1ccc(OCC)c(O)c1
InChI Key
RADIRXJQODWKGQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3
Names and Synonyms
- Propenylguaethol Synonym
- Phenol, 2-ethoxy-5-(1-propen-1-yl)- Synonym
- Phenol, 2-ethoxy-5-propenyl- Synonym
- Phenol, 2-ethoxy-5-(1-propenyl)- Synonym
- m-Anol, 6-ethoxy- Synonym
- 2-Ethoxy-5-(1-propen-1-yl)phenol Synonym
- 6-Ethoxy-m-anol Synonym
- 1-Ethoxy-2-hydroxy-4-propenylbenzene Synonym
- 2-Ethoxy-5-propenylphenol Synonym
- Hydroxy methyl anethol Synonym
- Propenylguaethol Synonym
- Isosafroeugenol Synonym
- Vanitrope Synonym
- NSC 5194 Synonym
- 5-Propenylguaethol Synonym
- Propenylguaetol Synonym
- 2-Ethoxy-5-prop-1-enylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(=CC=C1OCC)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RADIRXJQODWKGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | Propenylguaethol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.8240000000000007 | RDKit |
| 2.824 | RDKit | |
| Molar Refractivity | 53.98380000000003 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
