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2,4-Dimethoxybenzyl Alcohol
CAS: 7314-44-5 | C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7314-44-5
Molecular Formula:
C9H12O3
Molecular Mass:
168.19 g/mol
Names and Synonyms:
2,4-Dimethoxybenzyl Alcohol
Benzenemethanol, 2,4-dimethoxy-
Benzyl alcohol, 2,4-dimethoxy-
2,4-Dimethoxybenzenemethanol
2,4-Dimethoxybenzyl alcohol
2,4-Dimethoxyphenylmethanol
Identifiers:
SMILES:
COc1ccc(CO)c(OC)c1
InChI:
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3
Key Properties
Boiling Point
177-179 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
34-34.5 °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 | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.078644244 g/mol | RDKit | |
| Boiling Point | 177-179 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNKOUSCCPHSCFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34-34.5 °C | CAS Common Chemistry |
| Name | 2,4-Dimethoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.1961 | RDKit |
| Molar Refractivity | 45.46880000000002 | RDKit |
