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Molecule
Allyl Ether
CAS: 557-40-4 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 557-40-4
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.15 g/mol
Identifiers
CAS Registry Number
557-40-4
SMILES
C=CCOCC=C
InChI Key
ATVJXMYDOSMEPO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Names and Synonyms
- Allyl Ether Synonym
- 1-Propene, 3,3′-oxybis- Synonym
- Allyl ether Synonym
- 3,3′-Oxybis[1-propene] Synonym
- Diallyl ether Synonym
- 4-Oxahepta-1,6-diene Synonym
- 3-(Allyloxy)-1-propene Synonym
- Bis(allyl) ether Synonym
- 3,3′-Oxybis-1-propene Synonym
- NSC 7619 Synonym
- 3-(2-Propenoxy)-1-propene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8449 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 94 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATVJXMYDOSMEPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | Allyl ether | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.375 | RDKit |
| Molar Refractivity | 31.212999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 98.07316494 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 = 98.15 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
