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2-Isopropylnaphthalene
CAS: 2027-17-0 | C13H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2027-17-0
Molecular Formula:
C13H14
Molecular Mass:
170.25 g/mol
Names and Synonyms:
2-Isopropylnaphthalene
Naphthalene, 2-(1-methylethyl)-
Naphthalene, 2-isopropyl-
2-(1-Methylethyl)naphthalene
2-Isopropylnaphthalene
β-Isopropylnaphthalene
NSC 166466
6-Isopropylnaphthalene
2-(Propan-2-yl)naphthalene
2-Propan-2-ylnaphthalene
Identifiers:
SMILES:
CC(C)c1ccc2ccccc2c1
InChI:
InChI=1S/C13H14/c1-10(2)12-8-7-11-5-3-4-6-13(11)9-12/h3-10H,1-2H3
Key Properties
Boiling Point
268.2 °C
CAS Common Chemistry
Melting Point
14.5 °C
CAS Common Chemistry
Density
0.98 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 | 170.25 g/mol | CAS Common Chemistry |
| 170.25499999999997 g/mol | RDKit | |
| 170.109550448 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9753 g/cm3 @ Temp: 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 |
| Molar Refractivity | 58.03700000000004 | RDKit |
