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Molecule
4-Methoxy-1-Naphthaldehyde
CAS: 15971-29-6 · C12H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15971-29-6
- Molecular Formula
- C12H10O2
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
15971-29-6
SMILES
COc1ccc(C=O)c2ccccc12
InChI Key
MVXMNHYVCLMLDD-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
Names and Synonyms
- 4-Methoxy-1-Naphthaldehyde Systematic Name
- 1-Naphthalenecarboxaldehyde, 4-methoxy- Synonym
- 1-Naphthaldehyde, 4-methoxy- Synonym
- 4-Methoxy-1-naphthalenecarboxaldehyde Synonym
- 4-Methoxy-1-naphthaldehyde Synonym
- 4-Methoxy-1-naphthylaldehyde Synonym
- NSC 97025 Synonym
- 4-Formyl-1-methoxynaphthalene Synonym
- 1-(4-Methoxy)naphthaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MVXMNHYVCLMLDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.8 °C | CAS Common Chemistry |
| Name | 4-Methoxy-1-naphthaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.6609000000000007 | RDKit |
| 2.6609 | RDKit | |
| Molar Refractivity | 55.88750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 186.06807956 g/mol | RDKit |
| Boiling Point | 200-202 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O2.
