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Methyl 3,3-Dimethoxypropionate
CAS: 7424-91-1 | C6H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7424-91-1
Molecular Formula:
C6H12O4
Molecular Weight:
148.158 g/mol
Names and Synonyms:
Methyl 3,3-Dimethoxypropionate
Propanoic acid, 3,3-dimethoxy-, methyl ester
Malonaldehydic acid, methyl ester dimethyl acetal
Propionic acid, 3,3-dimethoxy-, methyl ester
Methyl 3,3-dimethoxypropionate
Methyl β,β-dimethoxypropionate
Methyl formylacetate dimethyl acetal
Methyl 3,3-dimethoxypropanoate
3,3-Dimethoxypropionic acid methyl ester
NSC 92715
Methyl 3,3-bis(methoxy)propanoate
Identifiers:
SMILES:
COC(=O)CC(OC)OC
InChI:
InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.16 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 77 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)CC(OC)OC None | Legacy Database |
| cas-density | 1.0445 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SMCVPMKCDDNUCQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 3,3-dimethoxypropionate None | Legacy Database |
| LogP | 0.16839999999999988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.073558864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 44.760000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.43899999999999 | RDKit |
