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Molecule
Vanillyl Ethyl Ether
CAS: 13184-86-6 · C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13184-86-6
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
13184-86-6
SMILES
CCOCc1ccc(O)c(OC)c1
InChI Key
KOCVACNWDMSLBM-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3
Names and Synonyms
- Vanillyl Ethyl Ether Common Name
- Phenol, 4-(ethoxymethyl)-2-methoxy- Synonym
- p-Cresol, α-ethoxy-2-methoxy- Synonym
- 4-(Ethoxymethyl)-2-methoxyphenol Synonym
- 4-Hydroxy-3-methoxybenzyl ethyl ether Synonym
- Vanillyl ethyl ether Synonym
- Ethyl vanillyl ether Synonym
- Ethyl 4-hydroxy-3-methoxybenzyl ether Synonym
- Vanillyl alcohol ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.219 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1OC)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOCVACNWDMSLBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vanillyl ethyl ether | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.9372999999999998 | RDKit |
| 1.9373 | RDKit | |
| 1.96 | chempirical lib | |
| Molar Refractivity | 49.98880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 182.094294308 g/mol | RDKit |
| Boiling Point | 124-125 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 182.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
