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Molecule
1-Methoxynaphthalene
CAS: 2216-69-5 · C11H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2216-69-5
- Molecular Formula
- C11H10O
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
2216-69-5
SMILES
COc1cccc2ccccc12
InChI Key
NQMUGNMMFTYOHK-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3
Names and Synonyms
- 1-Methoxynaphthalene Systematic Name
- Naphthalene, 1-methoxy- Synonym
- 1-Methoxynaphthalene Synonym
- 1-Naphthyl methyl ether Synonym
- Methyl 1-naphthyl ether Synonym
- α-Methoxynaphthalene Synonym
- α-Naphthyl methyl ether Synonym
- 1-Naphthol methyl ether Synonym
- NSC 5530 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.2 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.097 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 269 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O/c1-12-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQMUGNMMFTYOHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-10 °C | CAS Common Chemistry |
| Name | 1-Methoxynaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.8484000000000007 | RDKit |
| 2.8484 | RDKit | |
| Molar Refractivity | 50.50000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 158.07316494 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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Quick conversion
MW = 158.20 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O.
