Back to Search
2,3,5-Trimethylnaphthalene
CAS: 2245-38-7 | C13H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2245-38-7
Molecular Formula:
C13H14
Molecular Mass:
170.25 g/mol
Names and Synonyms:
2,3,5-Trimethylnaphthalene
Naphthalene, 1,6,7-trimethyl-
1,6,7-Trimethylnaphthalene
2,3,5-Trimethylnaphthalene
NSC 89511
Identifiers:
SMILES:
Cc1cc2cccc(C)c2cc1C
InChI:
InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
25.3 °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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25499999999997 g/mol | RDKit | |
| 170.109550448 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC2=CC(=C(C=C2C(=C1)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBXULKRNHAQMAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.3 °C | CAS Common Chemistry |
| Name | 2,3,5-Trimethylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.7650600000000027 | RDKit |
| Molar Refractivity | 58.159000000000034 | RDKit |
