Back to Search
Acetoin
CAS: 513-86-0 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-86-0
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
Acetoin
Common Name
Acetoine
Synonym
3-Hydroxyl-2-butanone
Synonym
NSC 7609
Synonym
DL-Acetoin
Synonym
(±)-Acetoin
Synonym
(±)-3-Hydroxybutan-2-one
Synonym
3-Oxo-2-butanol
Synonym
3-Hydroxybutanone
Synonym
1-Hydroxyethyl methyl ketone
Synonym
2-Hydroxy-3-butanone
Synonym
Acetyl methyl carbinol
Synonym
Methanol, acetylmethyl-
Synonym
γ-Hydroxy-β-oxobutane
Synonym
Dimethylketol
Synonym
2,3-Butanolone
Synonym
Acetoin
Synonym
3-Hydroxy-2-butanone
Synonym
2-Butanone, 3-hydroxy-
Synonym
Identifiers:
SMILES:
CC(=O)C(C)O
InChI:
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.043800000000000006 | RDKit |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetoin None | Legacy Database |
| cas-boiling-point | 148 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)C(O)C None | Legacy Database |
| cas-density | 0.9972 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 15 °C None | Legacy Database |
| cas-name | Acetoin None | Legacy Database |
| wikipedia-name | Acetoin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.361799999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |