Back to Search
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
Names and Synonyms:
Propanoic Acid, 3,3-Diethoxy-, Ethyl Ester
Propanoic acid, 3,3-diethoxy-, ethyl ester
Malonaldehydic acid, ethyl ester, diethyl acetal
Propionic acid, 3,3-diethoxy-, ethyl ester
Ethyl 3,3-diethoxypropionate
Ethyl β,β-diethoxypropionate
Ethyl 3,3-diethoxypropanoate
3,3-Diethoxypropionic acid ethyl ester
NSC 83149
Ethyl 3,3-bis(ethyloxy)propionate
Identifiers:
SMILES:
CCOC(=O)CC(OCC)OCC
InChI:
InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3
Key Properties
Boiling Point
206 °C @ Press: 754 Torr
CAS Common Chemistry
Melting Point
200-202 °C
CAS Common Chemistry
Density
0.97 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.24 g/mol | CAS Common Chemistry |
| 190.23899999999995 g/mol | RDKit | |
| 190.120509056 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9735 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 206 °C @ Press: 754 Torr | 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 |
| LogP | 1.3387000000000002 | RDKit |
| Molar Refractivity | 48.290000000000035 | RDKit |
