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Molecule
3-Ethoxy-1-Propene
CAS: 557-31-3 · C5H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 557-31-3
- Molecular Formula
- C5H10O
- Molecular Mass
- 86.13 g/mol
Identifiers
CAS Registry Number
557-31-3
SMILES
C=CCOCC
InChI Key
OJPSFJLSZZTSDF-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3
Names and Synonyms
- 3-Ethoxy-1-Propene Synonym
- 1-Propene, 3-ethoxy- Synonym
- Ether, allyl ethyl Synonym
- 3-Ethoxy-1-propene Synonym
- Allyl ethyl ether Synonym
- Ethyl allyl ether Synonym
- Ethyl 2-propenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.13 g/mol | CAS Common Chemistry |
| 86.134 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8664 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 67.6 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJPSFJLSZZTSDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-1-propene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.2089 | RDKit |
| Molar Refractivity | 26.689999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 86.07316494 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
160
140
120
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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 = 86.13 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10O.
