Back to Search
Molecule
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
Identifiers
CAS Registry Number
2245-38-7
SMILES
Cc1cc2cccc(C)c2cc1C
InChI Key
JBXULKRNHAQMAS-UHFFFAOYSA-N
InChI
InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3
Names and Synonyms
- 2,3,5-Trimethylnaphthalene Systematic Name
- Naphthalene, 1,6,7-trimethyl- Synonym
- 1,6,7-Trimethylnaphthalene Synonym
- 2,3,5-Trimethylnaphthalene Synonym
- NSC 89511 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.25 g/mol | CAS Common Chemistry |
| 170.25499999999997 g/mol | RDKit | |
| 170.255 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 |
| 3.7651 | RDKit | |
| Molar Refractivity | 58.159000000000034 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 170.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 170.25 g/mol. Edit any field — others recompute live.
