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Methylcyclopentane
CAS: 96-37-7 | C6H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-37-7
Molecular Formula:
C6H12
Molecular Mass:
84.16 g/mol
Names and Synonyms:
Methylcyclopentane
Cyclopentane, methyl-
Methylcyclopentane
NSC 24836
Methycyclopentane
Identifiers:
SMILES:
CC1CCCC1
InChI:
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
71.8 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-142.5 °C
CAS Common Chemistry
Density
0.75 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 | 84.16 g/mol | CAS Common Chemistry |
| 84.162 g/mol | RDKit | |
| 84.093900384 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7486 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcyclopentane | CAS Common Chemistry |
| Boiling Point | 71.8 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | CC1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -142.5 °C | CAS Common Chemistry |
| Name | Methylcyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.1965000000000003 | RDKit |
| Molar Refractivity | 27.631999999999984 | RDKit |
