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4,4-Dimethoxy-2-Butanone
CAS: 5436-21-5 | C6H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5436-21-5
Molecular Formula:
C6H12O3
Molecular Weight:
132.159 g/mol
Names and Synonyms:
4,4-Dimethoxy-2-Butanone
4,4-Dimethoxybutane-2-one
NSC 59721
NSC 21538
3-Oxobutyraldehyde 1-(dimethyl acetal)
Acetylacetaldehyde dimethyl acetal
Formylacetone dimethyl acetal
β-Oxobutyraldehyde dimethyl acetal
3-Oxobutyraldehyde dimethyl acetal
1,1-Dimethoxy-3-butanone
Acetoacetaldehyde dimethyl acetal
4,4-Dimethoxy-2-butanone
Acetoacetaldehyde, 1-(dimethyl acetal)
2-Butanone, 4,4-dimethoxy-
Identifiers:
SMILES:
COC(CC(C)=O)OC
InChI:
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5844 | RDKit |
| cas-name | 4,4-Dimethoxy-2-butanone None | Legacy Database |
| cas-melting-point | 0 °C None | Legacy Database |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 76-78 °C @ Press: 25 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(OC)OC None | Legacy Database |
| cas-density | 0.9895 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PJCCSZUMZMCWSX-UHFFFAOYSA-N None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.10399999999999 | RDKit |
