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Molecule
3-Methoxybenzeneethanol
CAS: 5020-41-7 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5020-41-7
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
5020-41-7
SMILES
COc1cccc(CCO)c1
InChI Key
UPPGEJSCUZMCMW-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
Names and Synonyms
- 3-Methoxybenzeneethanol Synonym
- Benzeneethanol, 3-methoxy- Synonym
- Phenethyl alcohol, m-methoxy- Synonym
- 3-Methoxybenzeneethanol Synonym
- 2-(3-Methoxyphenyl)ethanol Synonym
- m-Methoxyphenethyl alcohol Synonym
- 1-(2-Hydroxyethyl)-3-methoxybenzene Synonym
- 3-Methoxyphenethyl alcohol Synonym
- 2-(m-Methoxyphenyl)ethanol Synonym
- 2-(3-Methoxyphenyl)-1-ethanol Synonym
- NSC 55877 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.193 g/mol | RDKit | |
| Canonical SMILES | OCCC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPPGEJSCUZMCMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxybenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.23 | RDKit |
| Molar Refractivity | 43.78380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 135-137 °C @ 12 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
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120
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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 = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
