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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 Mass:
73.10 g/mol
Names and Synonyms:
Acetone Oxime
2-Propanone, oxime
Acetone, oxime
2-Propanone oxime
Acetoxime
β-Isonitrosopropane
Propanone oxime
Dimethyl ketoxime
N-Isopropylidenehydroxylamine
NSC 7601
Acetone oxime
Exkin 518
Identifiers:
SMILES:
CC(C)=NO
InChI:
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
Key Properties
Boiling Point
136 °C
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 73.10 g/mol | CAS Common Chemistry |
| 73.095 g/mol | RDKit | |
| 73.052763844 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9232 g/cm3 @ Temp: 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 | RDKit |
