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1,3-Diethoxy-2-Propanol
CAS: 4043-59-8 | C7H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4043-59-8
Molecular Formula:
C7H16O3
Molecular Mass:
148.20 g/mol
Names and Synonyms:
1,3-Diethoxy-2-Propanol
2-Propanol, 1,3-diethoxy-
1,3-Diethoxy-2-propanol
Glycerol α,γ-diethyl ether
Diethylin
Glycerol 1,3-bis(ethyl ether)
Glycerol 1,3-diethyl ether
1,3-Glycerin diethyl ether
1,3-Diethyl glycerin ether
NSC 403841
Identifiers:
SMILES:
CCOCC(O)COCC
InChI:
InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3
Key Properties
Boiling Point
61.5-62 °C @ Press: 2 Torr
CAS Common Chemistry
Density
0.95 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20199999999997 g/mol | RDKit | |
| 148.109944372 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9514 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 61.5-62 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(COCC)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O3/c1-3-9-5-7(8)6-10-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIHIUTUAHOZVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethoxy-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.42029999999999995 | RDKit |
| Molar Refractivity | 38.9928 | RDKit |
