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1-(Acetyloxy)-2-Propanone
CAS: 592-20-1 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-20-1
Molecular Formula:
C5H8O3
Molecular Weight:
116.11599999999999 g/mol
Names and Synonyms:
1-(Acetyloxy)-2-Propanone
2-Propanone, 1-(acetyloxy)-
2-Propanone, 1-hydroxy-, acetate
2-Propanone, hydroxy-, acetate
1-(Acetyloxy)-2-propanone
O-Acetylacetol
Acetol acetate
Acetoxypropanone
1-Hydroxy-2-propanone acetate
Acetoxyacetone
Acetonyl acetate
Acetylmethyl acetate
1-Acetoxyacetone
2-Oxopropyl acetate
1-Acetoxy-2-propanone
Acetic acid acetonyl ester
1-(Acetyloxy)propan-2-one
NSC 2298
NSC 7614
Acetyloxyacetone
Identifiers:
SMILES:
CC(=O)COC(C)=O
InChI:
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13850000000000007 | RDKit |
| molecular_mass | 116.12 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 171 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC(=O)C)C None | Legacy Database |
| cas-density | 1.0757 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DBERHVIZRVGDFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74.0-75.5 °C None | Legacy Database |
| cas-name | 1-(Acetyloxy)-2-propanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.313999999999986 | RDKit |
