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Molecule
1,8-Dimethylnaphthalene
CAS: 569-41-5 · C12H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 569-41-5
- Molecular Formula
- C12H12
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
569-41-5
SMILES
Cc1cccc2cccc(C)c12
InChI Key
XAABPYINPXYOLM-UHFFFAOYSA-N
InChI
InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3
Names and Synonyms
- 1,8-Dimethylnaphthalene Synonym
- Naphthalene, 1,8-dimethyl- Synonym
- 1,8-Dimethylnaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22799999999998 g/mol | RDKit | |
| 156.228 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C2C=CC=C(C2=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XAABPYINPXYOLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 1,8-Dimethylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.456640000000002 | RDKit |
| 3.4566 | RDKit | |
| Molar Refractivity | 53.422000000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 156.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 156.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12.
