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Molecule
1,4,5,8-Tetrahydro-2,7-Dimethoxynaphthalene
CAS: 1614-82-0 · C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1614-82-0
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
1614-82-0
SMILES
COC1=CCC2=C(C1)CC(OC)=CC2
InChI Key
PWPPYWWWEVISEX-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3
Names and Synonyms
- 1,4,5,8-Tetrahydro-2,7-Dimethoxynaphthalene Synonym
- Naphthalene, 1,4,5,8-tetrahydro-2,7-dimethoxy- Synonym
- 1,4,5,8-Tetrahydro-2,7-dimethoxynaphthalene Synonym
- 2,7-Dimethoxy-1,4,5,8-tetrahydronaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 g/mol | RDKit | |
| Canonical SMILES | O(C1=CCC2=C(C1)CC(OC)=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWPPYWWWEVISEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C | CAS Common Chemistry |
| Name | 1,4,5,8-Tetrahydro-2,7-dimethoxynaphthalene | 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 | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.9312000000000014 | RDKit |
| 2.9312 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 55.67800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 192.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
