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Molecule
Benzyl Methyl Ether
CAS: 538-86-3 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-86-3
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
538-86-3
SMILES
COCc1ccccc1
InChI Key
GQKZBCPTCWJTAS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Benzyl Methyl Ether Synonym
- Benzene, (methoxymethyl)- Synonym
- Ether, benzyl methyl Synonym
- (Methoxymethyl)benzene Synonym
- Benzyl methyl ether Synonym
- Methyl benzyl ether Synonym
- α-Methoxytoluene Synonym
- NSC 8058 Synonym
- 1-(Methoxymethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Density | 0.9634 g/cm3 | CAS Common Chemistry |
| 0.96 g/cm³ | CAS Common Chemistry | |
| InChI | InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GQKZBCPTCWJTAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52.6 °C | CAS Common Chemistry |
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999996 g/mol | RDKit | |
| 122.167 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| Name | Benzyl methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.8330000000000002 | RDKit |
| 1.833 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 37.15500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
