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4-Ethoxy-Β,Β-Dimethylbenzeneethanol
CAS: 83493-63-4 | C12H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83493-63-4
Molecular Formula:
C12H18O2
Molecular Mass:
194.27 g/mol
Names and Synonyms:
4-Ethoxy-Β,Β-Dimethylbenzeneethanol
Benzeneethanol, 4-ethoxy-β,β-dimethyl-
4-Ethoxy-β,β-dimethylbenzeneethanol
4-Ethoxyneophyl alcohol
2-Methyl-2-(4-ethoxyphenyl)propyl alcohol
p-Ethoxyneophyl alcohol
2-(4-Ethoxyphenyl)-2-methyl-1-propanol
Identifiers:
SMILES:
CCOc1ccc(C(C)(C)CO)cc1
InChI:
InChI=1S/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3
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 | 194.27 g/mol | CAS Common Chemistry |
| 194.27399999999997 g/mol | RDKit | |
| 194.130679816 g/mol | RDKit | |
| Canonical SMILES | OCC(C1=CC=C(OCC)C=C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZEZBKUHAGFQME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Ethoxy-β,β-dimethylbenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.3552 | RDKit |
| Molar Refractivity | 57.72280000000004 | RDKit |
