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Molecule
Propanoic Acid, 3,3-Diethoxy-, Ethyl Ester
CAS: 10601-80-6 · C9H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10601-80-6
- Molecular Formula
- C9H18O4
- Molecular Mass
- 190.24 g/mol
Identifiers
CAS Registry Number
10601-80-6
SMILES
CCOC(=O)CC(OCC)OCC
InChI Key
SIALOQYKFQEKOG-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3
Names and Synonyms
- Propanoic Acid, 3,3-Diethoxy-, Ethyl Ester Synonym
- Propanoic acid, 3,3-diethoxy-, ethyl ester Synonym
- Malonaldehydic acid, ethyl ester, diethyl acetal Synonym
- Propionic acid, 3,3-diethoxy-, ethyl ester Synonym
- Ethyl 3,3-diethoxypropionate Synonym
- Ethyl β,β-diethoxypropionate Synonym
- Ethyl 3,3-diethoxypropanoate Synonym
- 3,3-Diethoxypropionic acid ethyl ester Synonym
- NSC 83149 Synonym
- Ethyl 3,3-bis(ethyloxy)propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.23899999999995 g/mol | RDKit | |
| 190.239 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9735 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SIALOQYKFQEKOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C | CAS Common Chemistry |
| Name | Propanoic acid, 3,3-diethoxy-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.3387000000000002 | RDKit |
| 1.3387 | RDKit | |
| Molar Refractivity | 48.290000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 190.120509056 g/mol | RDKit |
| Boiling Point | 206 °C @ 754 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
80
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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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MW = 190.24 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
