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Molecule
Acetoin Acetate
CAS: 4906-24-5 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4906-24-5
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
4906-24-5
SMILES
CC(=O)OC(C)C(C)=O
InChI Key
ZKPTYCJWRHHBOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3
Names and Synonyms
- Acetoin Acetate Synonym
- 2-Butanone, 3-(acetyloxy)- Synonym
- 2-Butanone, 3-hydroxy-, acetate Synonym
- 3-(Acetyloxy)-2-butanone Synonym
- 3-Acetoxy-2-butanone Synonym
- Acetoin acetate Synonym
- 3-Acetyloxy-2-butanone Synonym
- Acetic acid 1-methyl-2-oxopropyl ester Synonym
- 2-Acetoxy-3-butanone Synonym
- 3-Oxobutan-2-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0258 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(C(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKPTYCJWRHHBOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetoin acetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.5269999999999999 | RDKit |
| 0.527 | RDKit | |
| Molar Refractivity | 31.908999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
| Boiling Point | 56 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.14 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
