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Molecule
Ethyne, Ethoxy-
CAS: 927-80-0 · C4H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 927-80-0
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
927-80-0
SMILES
C#COCC
InChI Key
WMYNMYVRWWCRPS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c1-3-5-4-2/h1H,4H2,2H3
Names and Synonyms
- Ethyne, Ethoxy- Synonym
- Ethyne, ethoxy- Synonym
- Ether, ethyl ethynyl Synonym
- Ethoxyacetylene Synonym
- Ethyl ethynyl ether Synonym
- Ethoxyethyne Synonym
- 1-Ethoxyethyne Synonym
- Ethynyl ethyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7874 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 50 °C | CAS Common Chemistry |
| Canonical SMILES | C#COCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-3-5-4-2/h1H,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMYNMYVRWWCRPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyne, ethoxy- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.6136 | RDKit |
| Molar Refractivity | 20.458999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 70.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 70.09 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
