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4-Ethoxybenzyl Alcohol
CAS: 6214-44-4 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6214-44-4
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
4-Ethoxybenzyl Alcohol
Benzenemethanol, 4-ethoxy-
Benzyl alcohol, p-ethoxy-
4-Ethoxybenzenemethanol
p-Ethoxybenzyl alcohol
4-Ethoxybenzyl alcohol
NSC 406713
(4-Ethoxyphenyl)methanol
Identifiers:
SMILES:
CCOc1ccc(CO)cc1
InChI:
InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3
Key Properties
Boiling Point
134-135 °C
CAS Common Chemistry
Melting Point
27 °C
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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Boiling Point | 134-135 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UKFLLQIRBABMKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 4-Ethoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.5776 | RDKit |
| Molar Refractivity | 43.53380000000002 | RDKit |
