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Acetoin Acetate
CAS: 4906-24-5 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4906-24-5
Molecular Formula:
C6H10O3
Molecular Weight:
130.143 g/mol
Names and Synonyms:
Acetoin Acetate
2-Butanone, 3-(acetyloxy)-
2-Butanone, 3-hydroxy-, acetate
3-(Acetyloxy)-2-butanone
3-Acetoxy-2-butanone
Acetoin acetate
3-Acetyloxy-2-butanone
Acetic acid 1-methyl-2-oxopropyl ester
2-Acetoxy-3-butanone
3-Oxobutan-2-yl acetate
Identifiers:
SMILES:
CC(=O)OC(C)C(C)=O
InChI:
InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3
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 | 130.14 g/mol | Legacy Database |
| density | 1.03 g/cm³ | Legacy Database |
| cas-boiling-point | 56 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC(C(=O)C)C)C None | Legacy Database |
| cas-density | 1.0258 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZKPTYCJWRHHBOW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acetoin acetate None | Legacy Database |
| LogP | 0.5269999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.908999999999985 | RDKit |
