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1-(1-Methylcyclopropyl)Ethanone
CAS: 1567-75-5 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1567-75-5
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
1-(1-Methylcyclopropyl)Ethanone
Ethanone, 1-(1-methylcyclopropyl)-
Ketone, methyl 1-methylcyclopropyl
1-(1-Methylcyclopropyl)ethanone
Methyl 1-methylcyclopropyl ketone
1-Acetyl-1-methylcyclopropane
1-Methylcyclopropyl methyl ketone
NSC 97001
1-(1-Methylcyclopropyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)C1(C)CC1
InChI:
InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3
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 | 98.15 g/mol | Legacy Database |
| cas-boiling-point | 126 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)C1(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OQBCJXUAQQMTRW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(1-Methylcyclopropyl)ethanone 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 | 1 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 |
