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2,3-Dimethylnaphthalene
CAS: 581-40-8 | C12H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
581-40-8
Molecular Formula:
C12H12
Molecular Mass:
156.23 g/mol
Names and Synonyms:
2,3-Dimethylnaphthalene
Naphthalene, 2,3-dimethyl-
2,3-Dimethylnaphthalene
Guajen
NSC 36850
Identifiers:
SMILES:
Cc1cc2ccccc2cc1C
InChI:
InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3
Key Properties
Boiling Point
268 °C
CAS Common Chemistry
Melting Point
105 °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 |
| 156.22799999999998 g/mol | RDKit | |
| 156.093900384 g/mol | RDKit | |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C(C(=CC2C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WWGUMAYGTYQSGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 2,3-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 |
