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1,2-Dimethylcyclopentane
CAS: 2452-99-5 | C7H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2452-99-5
Molecular Formula:
C7H14
Molecular Mass:
98.19 g/mol
Names and Synonyms:
1,2-Dimethylcyclopentane
Cyclopentane, 1,2-dimethyl-
1,2-Dimethylcyclopentane
Identifiers:
SMILES:
CC1CCCC1C
InChI:
InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3
Key Properties
Boiling Point
92-96 °C @ Press: 758 Torr
CAS Common Chemistry
Melting Point
-119.1 °C
CAS Common Chemistry
Density
0.76 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 | 98.19 g/mol | CAS Common Chemistry |
| 98.189 g/mol | RDKit | |
| 98.109550448 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7629 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92-96 °C @ Press: 758 Torr | CAS Common Chemistry |
| Canonical SMILES | CC1CCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIRARCHMRDHZAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -119.1 °C | CAS Common Chemistry |
| Name | 1,2-Dimethylcyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.442500000000001 | RDKit |
| Molar Refractivity | 32.17899999999998 | RDKit |
