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Molecule
Acetone Oxime
CAS: 127-06-0 · C3H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 127-06-0
- Molecular Formula
- C3H7NO
- Molecular Mass
- 73.10 g/mol
Identifiers
CAS Registry Number
127-06-0
SMILES
CC(C)=NO
InChI Key
PXAJQJMDEXJWFB-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
Names and Synonyms
- Acetone Oxime Synonym
- 2-Propanone, oxime Synonym
- Acetone, oxime Synonym
- 2-Propanone oxime Synonym
- Acetoxime Synonym
- β-Isonitrosopropane Synonym
- Propanone oxime Synonym
- Dimethyl ketoxime Synonym
- N-Isopropylidenehydroxylamine Synonym
- NSC 7601 Synonym
- Acetone oxime Synonym
- Exkin 518 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.10 g/mol | CAS Common Chemistry |
| 73.095 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9232 g/cm3 @ 804 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetone_oxime | CAS Common Chemistry |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | ON=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXAJQJMDEXJWFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | Acetone, oxime | CAS Common Chemistry |
| Acetone oxime | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 0.8564 | RDKit |
| Molar Refractivity | 20.569499999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 73.052763844 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 = 73.10 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7NO.
