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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 Mass:
88.11 g/mol
Names and Synonyms:
Acetoin
2-Butanone, 3-hydroxy-
3-Hydroxy-2-butanone
Acetoin
2,3-Butanolone
Dimethylketol
γ-Hydroxy-β-oxobutane
Methanol, acetylmethyl-
Acetyl methyl carbinol
2-Hydroxy-3-butanone
1-Hydroxyethyl methyl ketone
3-Hydroxybutanone
3-Oxo-2-butanol
(±)-3-Hydroxybutan-2-one
(±)-Acetoin
DL-Acetoin
NSC 7609
3-Hydroxyl-2-butanone
Acetoine
Identifiers:
SMILES:
CC(=O)C(C)O
InChI:
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Key Properties
Boiling Point
148 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
15 °C
CAS Common Chemistry
Density
1.00 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 | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| 88.052429496 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9972 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetoin | CAS Common Chemistry |
| Boiling Point | 148 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | Acetoin | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | -0.043800000000000006 | RDKit |
| Molar Refractivity | 22.361799999999995 | RDKit |
