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Molecule
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 Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
1757-42-2
SMILES
CC1CCC(=O)C1
InChI Key
AOKRXIIIYJGNNU-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3
Names and Synonyms
- 3-Methylcyclopentanone Synonym
- 3-Methyl-1-cyclopentanone Synonym
- 1-Methyl-3-cyclopentanone Synonym
- 3-Methylcyclopentanone Synonym
- Cyclopentanone, 3-methyl- Synonym
- (±)-3-Methylcyclopentanone Synonym
- NSC 25212 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8593 g/cm3 @ 81.8 °C | CAS Common Chemistry | |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AOKRXIIIYJGNNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5-59.5 °C | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 98.14 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
