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Acetone Oxime
CAS: 127-06-0 | C3H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127-06-0
Molecular Formula:
C3H7NO
Molecular Weight:
73.095 g/mol
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
Identifiers:
SMILES:
CC(C)=NO
InChI:
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,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 | 73.10 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetone_oxime None | Legacy Database |
| cas-boiling-point | 136 °C None | Legacy Database |
| cas-canonical-smile | ON=C(C)C None | Legacy Database |
| cas-density | 0.9232 g/cm3 @ Temp: 804 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PXAJQJMDEXJWFB-UHFFFAOYSA-N None | Legacy Database |
| LogP | 0.8564 | RDKit |
| cas-melting-point | 61 °C None | Legacy Database |
| cas-name | Acetone, oxime None | Legacy Database |
| wikipedia-name | Acetone oxime None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 73.095 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 73.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.569499999999998 | RDKit |