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2-Methylcyclopentanone
CAS: 1120-72-5 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-72-5
Molecular Formula:
C6H10O
Molecular Mass:
98.14 g/mol
Names and Synonyms:
2-Methylcyclopentanone
Cyclopentanone, 2-methyl-
Cyclopentanone, 2-methyl-, (±)-
2-Methylcyclopentanone
α-Methylcyclopentanone
2-Methylcyclopentan-1-one
(±)-2-Methylcyclopentanone
NSC 105429
Identifiers:
SMILES:
CC1CCCC1=O
InChI:
InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3
Key Properties
Boiling Point
139.5 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
0.92 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 | 98.14 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9189 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 139.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZIXLDMFVRPABBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | 2-Methylcyclopentanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.3755 | RDKit |
| Molar Refractivity | 28.021999999999984 | RDKit |
