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Molecule
Methoxyacetone
CAS: 5878-19-3 · C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5878-19-3
- Molecular Formula
- C4H8O2
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
5878-19-3
SMILES
COCC(C)=O
InChI Key
CUZLJOLBIRPEFB-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
Names and Synonyms
- Methoxyacetone Common Name
- 2-Propanone, 1-methoxy- Synonym
- 2-Propanone, methoxy- Synonym
- 1-Methoxy-2-propanone Synonym
- Methoxyacetone Synonym
- 1-Methoxyacetone Synonym
- Methoxymethyl methyl ketone Synonym
- Methoxy-2-propanone Synonym
- α-Methoxypropanone Synonym
- α-Methoxyacetone Synonym
- Methyl methoxymethyl ketone 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 | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9491 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)COC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUZLJOLBIRPEFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methoxyacetone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.2218 | RDKit |
| Molar Refractivity | 22.55699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 88.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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Quick conversion
MW = 88.11 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O2.
