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Molecule
2,4-Dimethoxybenzyl Alcohol
CAS: 7314-44-5 · C9H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7314-44-5
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
7314-44-5
SMILES
COc1ccc(CO)c(OC)c1
InChI Key
RNKOUSCCPHSCFE-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3
Names and Synonyms
- 2,4-Dimethoxybenzyl Alcohol Synonym
- Benzenemethanol, 2,4-dimethoxy- Synonym
- Benzyl alcohol, 2,4-dimethoxy- Synonym
- 2,4-Dimethoxybenzenemethanol Synonym
- 2,4-Dimethoxybenzyl alcohol Synonym
- 2,4-Dimethoxyphenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 g/mol | RDKit |
| Boiling Point | 177-179 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 |
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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 = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
