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3-Methylcyclopentanone
CAS: 1757-42-2 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1757-42-2
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
3-Methylcyclopentanone
Cyclopentanone, 3-methyl-
3-Methylcyclopentanone
3-Methyl-1-cyclopentanone
1-Methyl-3-cyclopentanone
(±)-3-Methylcyclopentanone
NSC 25212
Identifiers:
SMILES:
CC1CCC(=O)C1
InChI:
InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.14 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 143 °C None | Legacy Database |
| cas-canonical-smile | O=C1CCC(C)C1 None | Legacy Database |
| cas-density | 0.8593 g/cm3 @ Temp: 81.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AOKRXIIIYJGNNU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 57.5-59.5 °C None | Legacy Database |
| cas-name | 3-Methylcyclopentanone None | Legacy Database |
| LogP | 1.3755 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.021999999999984 | RDKit |
