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Allyl Ether
CAS: 557-40-4 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-40-4
Molecular Formula:
C6H10O
Molecular Weight:
98.145 g/mol
Names and Synonyms:
Allyl Ether
1-Propene, 3,3′-oxybis-
Allyl ether
3,3′-Oxybis[1-propene]
Diallyl ether
4-Oxahepta-1,6-diene
3-(Allyloxy)-1-propene
Bis(allyl) ether
3,3′-Oxybis-1-propene
NSC 7619
3-(2-Propenoxy)-1-propene
Identifiers:
SMILES:
C=CCOCC=C
InChI:
InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.15 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 94 °C None | Legacy Database |
| cas-canonical-smile | O(CC=C)CC=C None | Legacy Database |
| cas-density | 0.8449 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ATVJXMYDOSMEPO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -6 °C None | Legacy Database |
| cas-name | Allyl ether None | Legacy Database |
| LogP | 1.375 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.145 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.212999999999987 | RDKit |
