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3-Methoxybenzyl Alcohol
CAS: 6971-51-3 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6971-51-3
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
3-Methoxybenzyl Alcohol
Benzenemethanol, 3-methoxy-
Benzyl alcohol, m-methoxy-
3-Methoxybenzenemethanol
m-Methoxybenzyl alcohol
3-Methoxybenzyl alcohol
(3-Methoxyphenyl)methanol
m-Anisalcohol
1-(Hydroxymethyl)-3-methoxybenzene
NSC 66559
[3-(Methyloxy)phenyl]methanol
Identifiers:
SMILES:
COc1cccc(CO)c1
InChI:
InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3
Key Properties
Boiling Point
252 °C
CAS Common Chemistry
Melting Point
29-30 °C
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 | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIGNZLVHOZEOPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 3-Methoxybenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.1874999999999998 | RDKit |
| Molar Refractivity | 38.91680000000001 | RDKit |
