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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 Mass:
128.17 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
Key Properties
Boiling Point
139 °C
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 | 128.17 g/mol | CAS Common Chemistry |
| 128.171 g/mol | RDKit | |
| 128.083729624 g/mol | RDKit | |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RGUXEWWHSQGVRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3-Diethoxy-1-propyne | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.0187 | RDKit |
| Molar Refractivity | 35.873 | RDKit |
