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Molecule
2-(3,4-Dimethoxyphenyl)Ethanol
CAS: 7417-21-2 · C10H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7417-21-2
- Molecular Formula
- C10H14O3
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
7417-21-2
SMILES
COc1ccc(CCO)cc1OC
InChI Key
SRQAJMUHZROVHW-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3
Names and Synonyms
- 2-(3,4-Dimethoxyphenyl)Ethanol Synonym
- NSC 101852 Synonym
- Benzeneethanol, 3,4-dimethoxy- Synonym
- Phenethyl alcohol, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxybenzeneethanol Synonym
- 3,4-Dimethoxyphenethanol Synonym
- 2-(3,4-Dimethoxyphenyl)ethanol Synonym
- 3,4-Dimethoxyphenethyl alcohol Synonym
- 3,4-Dimethoxy-β-phenethyl alcohol Synonym
- 1-(2-Hydroxyethyl)-3,4-dimethoxybenzene Synonym
- Homoveratryl alcohol Synonym
- AF 821 Synonym
- NSC 179202 Synonym
- 1,2-Dimethoxy-4-(2-hydroxyethyl)benzene Synonym
- 2-(3,4-Dimethoxyphenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.219 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1403 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7,11H,5-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SRQAJMUHZROVHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48 °C | CAS Common Chemistry |
| Name | 2-(3,4-Dimethoxyphenyl)ethanol | 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 | 1.2386 | RDKit |
| Molar Refractivity | 50.335800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 182.094294308 g/mol | RDKit |
| Boiling Point | 140-150 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
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| 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 = 182.22 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3.
