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Molecule
Acetoin
CAS: 513-86-0 · C4H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-86-0
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
513-86-0
SMILES
CC(=O)C(C)O
InChI Key
ROWKJAVDOGWPAT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Names and Synonyms
- Acetoin Common Name
- 2-Butanone, 3-hydroxy- Synonym
- 3-Hydroxy-2-butanone Synonym
- Acetoin Synonym
- 2,3-Butanolone Synonym
- Dimethylketol Synonym
- γ-Hydroxy-β-oxobutane Synonym
- Methanol, acetylmethyl- Synonym
- Acetyl methyl carbinol Synonym
- 2-Hydroxy-3-butanone Synonym
- 1-Hydroxyethyl methyl ketone Synonym
- 3-Hydroxybutanone Synonym
- 3-Oxo-2-butanol Synonym
- (±)-3-Hydroxybutan-2-one Synonym
- (±)-Acetoin Synonym
- DL-Acetoin Synonym
- NSC 7609 Synonym
- 3-Hydroxyl-2-butanone Synonym
- Acetoine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.106 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9972 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetoin | 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 |
| -0.0438 | RDKit | |
| Molar Refractivity | 22.361799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
| Boiling Point | 148 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 88.11 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
