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Molecule
2-Isopropylnaphthalene
CAS: 2027-17-0 · C13H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2027-17-0
- Molecular Formula
- C13H14
- Molecular Mass
- 170.25 g/mol
Identifiers
CAS Registry Number
2027-17-0
SMILES
CC(C)c1ccc2ccccc2c1
InChI Key
TVYVQNHYIHAJTD-UHFFFAOYSA-N
InChI
InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3
Names and Synonyms
- 2-Isopropylnaphthalene Synonym
- Naphthalene, 2-(1-methylethyl)- Synonym
- Naphthalene, 2-isopropyl- Synonym
- 2-(1-Methylethyl)naphthalene Synonym
- 2-Isopropylnaphthalene Synonym
- β-Isopropylnaphthalene Synonym
- NSC 166466 Synonym
- 6-Isopropylnaphthalene Synonym
- 2-(Propan-2-yl)naphthalene Synonym
- 2-Propan-2-ylnaphthalene 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 | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9753 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 268.2 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C(C=CC2C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVYVQNHYIHAJTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.5 °C | CAS Common Chemistry |
| Name | 2-Isopropylnaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.963200000000003 | RDKit |
| 3.9632 | RDKit | |
| Molar Refractivity | 58.03700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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
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MW = 170.25 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14.
