Back to Search
1,3-Dimethylnaphthalene
CAS: 575-41-7 | C12H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
575-41-7
Molecular Formula:
C12H12
Molecular Mass:
156.23 g/mol
Names and Synonyms:
1,3-Dimethylnaphthalene
Naphthalene, 1,3-dimethyl-
1,3-Dimethylnaphthalene
NSC 66991
Identifiers:
SMILES:
Cc1cc(C)c2ccccc2c1
InChI:
InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
Key Properties
Boiling Point
263 °C
CAS Common Chemistry
Melting Point
-6 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 |
| 156.22799999999998 g/mol | RDKit | |
| 156.093900384 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0144 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 263 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=C(C=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHJMFSMPSZREIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 1,3-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 | 53.42200000000003 | RDKit |
