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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
Names and Synonyms:
Vanillyl Ethyl Ether
Phenol, 4-(ethoxymethyl)-2-methoxy-
p-Cresol, α-ethoxy-2-methoxy-
4-(Ethoxymethyl)-2-methoxyphenol
4-Hydroxy-3-methoxybenzyl ethyl ether
Vanillyl ethyl ether
Ethyl vanillyl ether
Ethyl 4-hydroxy-3-methoxybenzyl ether
Vanillyl alcohol ethyl ether
Identifiers:
SMILES:
CCOCc1ccc(O)c(OC)c1
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
Key Properties
Boiling Point
124-125 °C @ Press: 4 Torr
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 | 182.22 g/mol | CAS Common Chemistry |
| 182.21899999999997 g/mol | RDKit | |
| 182.094294308 g/mol | RDKit | |
| Boiling Point | 124-125 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.98880000000003 | RDKit |
