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Molecule
3,3-Diethoxy-1-Propyne
CAS: 10160-87-9 · C7H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10160-87-9
- Molecular Formula
- C7H12O2
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
10160-87-9
SMILES
C#CC(OCC)OCC
InChI Key
RGUXEWWHSQGVRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3
Names and Synonyms
- 3,3-Diethoxy-1-Propyne Synonym
- 1-Propyne, 3,3-diethoxy- Synonym
- Propiolaldehyde, diethyl acetal Synonym
- Propyne, 3,3-diethoxy- Synonym
- 3,3-Diethoxy-1-propyne Synonym
- Propynal diethyl acetal Synonym
- 2-Propyn-1-al diethyl acetal Synonym
- 3,3-Diethoxypropyne Synonym
- 1,1-Diethoxyprop-2-yne Synonym
- NSC 45019 Synonym
- Propargylaldehyde diethyl acetal Synonym
- 2-Propynal diethyl acetal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.171 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 128.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O2.
