Back to Search
3,3-Diethoxy-1-Propyne
CAS: 10160-87-9 | C7H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10160-87-9
Molecular Formula:
C7H12O2
Molecular Weight:
128.171 g/mol
Names and Synonyms:
3,3-Diethoxy-1-Propyne
1-Propyne, 3,3-diethoxy-
Propiolaldehyde, diethyl acetal
Propyne, 3,3-diethoxy-
3,3-Diethoxy-1-propyne
Propynal diethyl acetal
2-Propyn-1-al diethyl acetal
3,3-Diethoxypropyne
1,1-Diethoxyprop-2-yne
NSC 45019
Propargylaldehyde diethyl acetal
2-Propynal diethyl acetal
Identifiers:
SMILES:
C#CC(OCC)OCC
InChI:
InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3
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 | 128.17 g/mol | Legacy Database |
| cas-boiling-point | 139 °C None | Legacy Database |
| cas-canonical-smile | C#CC(OCC)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RGUXEWWHSQGVRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,3-Diethoxy-1-propyne None | Legacy Database |
| LogP | 1.0187 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.171 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.873 | RDKit |
