Back to Search
Molecule
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 Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
5436-21-5
SMILES
COC(CC(C)=O)OC
InChI Key
PJCCSZUMZMCWSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
Names and Synonyms
- 4,4-Dimethoxy-2-Butanone Systematic Name
- 2-Butanone, 4,4-dimethoxy- Synonym
- Acetoacetaldehyde, 1-(dimethyl acetal) Synonym
- 4,4-Dimethoxy-2-butanone Synonym
- Acetoacetaldehyde dimethyl acetal Synonym
- 1,1-Dimethoxy-3-butanone Synonym
- 3-Oxobutyraldehyde dimethyl acetal Synonym
- β-Oxobutyraldehyde dimethyl acetal Synonym
- Formylacetone dimethyl acetal Synonym
- Acetylacetaldehyde dimethyl acetal Synonym
- 3-Oxobutyraldehyde 1-(dimethyl acetal) Synonym
- NSC 21538 Synonym
- NSC 59721 Synonym
- 4,4-Dimethoxybutane-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.159 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9895 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C)CC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJCCSZUMZMCWSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | 4,4-Dimethoxy-2-butanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.5844 | RDKit |
| Molar Refractivity | 33.10399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 132.078644244 g/mol | RDKit |
| Boiling Point | 76-78 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 132.16 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O3.
