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Molecule
1-(1-Methylcyclopropyl)Ethanone
CAS: 1567-75-5 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1567-75-5
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
1567-75-5
SMILES
CC(=O)C1(C)CC1
InChI Key
OQBCJXUAQQMTRW-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3
Names and Synonyms
- 1-(1-Methylcyclopropyl)Ethanone Synonym
- Ethanone, 1-(1-methylcyclopropyl)- Synonym
- Ketone, methyl 1-methylcyclopropyl Synonym
- 1-(1-Methylcyclopropyl)ethanone Synonym
- Methyl 1-methylcyclopropyl ketone Synonym
- 1-Acetyl-1-methylcyclopropane Synonym
- 1-Methylcyclopropyl methyl ketone Synonym
- NSC 97001 Synonym
- 1-(1-Methylcyclopropyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C1(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-5(7)6(2)3-4-6/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQBCJXUAQQMTRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Methylcyclopropyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | 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 = 98.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
