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3-Methoxybenzeneethanol
CAS: 5020-41-7 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5020-41-7
Molecular Formula:
C9H12O2
Molecular Weight:
152.193 g/mol
Names and Synonyms:
3-Methoxybenzeneethanol
Benzeneethanol, 3-methoxy-
Phenethyl alcohol, m-methoxy-
3-Methoxybenzeneethanol
2-(3-Methoxyphenyl)ethanol
m-Methoxyphenethyl alcohol
1-(2-Hydroxyethyl)-3-methoxybenzene
3-Methoxyphenethyl alcohol
2-(m-Methoxyphenyl)ethanol
2-(3-Methoxyphenyl)-1-ethanol
NSC 55877
Identifiers:
SMILES:
COc1cccc(CCO)c1
InChI:
InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| cas-boiling-point | 135-137 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | OCCC=1C=CC=C(OC)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UPPGEJSCUZMCMW-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Methoxybenzeneethanol | Legacy Database | |
| LogP | 1.23 | RDKit | |
| Molecular | Molecular Weight | 152.193 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.46 Ų | RDKit |
| Molar | Molar Refractivity | 43.78380000000002 | RDKit |
