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Molecule
Methyl 3,3-Dimethoxypropionate
CAS: 7424-91-1 · C6H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7424-91-1
- Molecular Formula
- C6H12O4
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
7424-91-1
SMILES
COC(=O)CC(OC)OC
InChI Key
SMCVPMKCDDNUCQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3
Names and Synonyms
- Methyl 3,3-Dimethoxypropionate Synonym
- Propanoic acid, 3,3-dimethoxy-, methyl ester Synonym
- Malonaldehydic acid, methyl ester dimethyl acetal Synonym
- Propionic acid, 3,3-dimethoxy-, methyl ester Synonym
- Methyl 3,3-dimethoxypropionate Synonym
- Methyl β,β-dimethoxypropionate Synonym
- Methyl formylacetate dimethyl acetal Synonym
- Methyl 3,3-dimethoxypropanoate Synonym
- 3,3-Dimethoxypropionic acid methyl ester Synonym
- NSC 92715 Synonym
- Methyl 3,3-bis(methoxy)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.158 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0445 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMCVPMKCDDNUCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3,3-dimethoxypropionate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 0.16839999999999988 | RDKit |
| 0.1684 | RDKit | |
| Molar Refractivity | 34.43899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 148.073558864 g/mol | RDKit |
| Boiling Point | 77 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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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MW = 148.16 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O4.
