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2-(3,4-Dimethoxyphenyl)Ethanol
CAS: 7417-21-2 | C10H14O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
7417-21-2
Molecular Formula:
C10H14O3
Molecular Mass:
182.22 g/mol
Names and Synonyms:
2-(3,4-Dimethoxyphenyl)Ethanol
NSC 101852
Benzeneethanol, 3,4-dimethoxy-
Phenethyl alcohol, 3,4-dimethoxy-
3,4-Dimethoxybenzeneethanol
3,4-Dimethoxyphenethanol
2-(3,4-Dimethoxyphenyl)ethanol
3,4-Dimethoxyphenethyl alcohol
3,4-Dimethoxy-β-phenethyl alcohol
1-(2-Hydroxyethyl)-3,4-dimethoxybenzene
Homoveratryl alcohol
AF 821
NSC 179202
1,2-Dimethoxy-4-(2-hydroxyethyl)benzene
2-(3,4-Dimethoxyphenyl)ethan-1-ol
Identifiers:
SMILES:
COc1ccc(CCO)cc1OC
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
Key Properties
Boiling Point
140-150 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
47-48 °C
CAS Common Chemistry
Density
1.14 g/cm³
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 | 182.22 g/mol | CAS Common Chemistry |
| 182.219 g/mol | RDKit | |
| 182.094294308 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1403 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 140-150 °C @ Press: 0.1 Torr | 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 | RDKit |
