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1,5-Dimethylnaphthalene
CAS: 571-61-9 | C12H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
571-61-9
Molecular Formula:
C12H12
Molecular Mass:
156.23 g/mol
Names and Synonyms:
1,5-Dimethylnaphthalene
Naphthalene, 1,5-dimethyl-
1,5-Dimethylnaphthalene
NSC 59388
Identifiers:
SMILES:
Cc1cccc2c(C)cccc12
InChI:
InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
Key Properties
Boiling Point
265 °C
CAS Common Chemistry
Melting Point
82 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.228 g/mol | RDKit | |
| 156.093900384 g/mol | RDKit | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC=2C(=CC=CC2C)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDDBCEWUYXVGCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 1,5-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 |
| Molar Refractivity | 53.422000000000025 | RDKit |
