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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 Mass:
116.12 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
Key Properties
Boiling Point
171 °C
CAS Common Chemistry
Melting Point
74.0-75.5 °C
CAS Common Chemistry
Density
1.08 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 | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.047344116 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0757 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 171 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBERHVIZRVGDFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.0-75.5 °C | CAS Common Chemistry |
| Name | 1-(Acetyloxy)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.13850000000000007 | RDKit |
| Molar Refractivity | 27.313999999999986 | RDKit |
