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2-(3-Buten-1-Yl)Oxirane
CAS: 10353-53-4 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10353-53-4
Molecular Formula:
C6H10O
Molecular Weight:
98.14499999999998 g/mol
Names and Synonyms:
2-(3-Buten-1-Yl)Oxirane
Oxirane, 2-(3-buten-1-yl)-
1-Hexene, 5,6-epoxy-
Oxirane, 3-butenyl-
2-(3-Buten-1-yl)oxirane
5,6-Epoxy-1-hexene
Diallyl monooxide
Diallyl monoxide
2-(3-Butenyl)oxirane
1,2-Epoxy-5-hexene
3-Butenyloxirane
ω-Butenyloxirane
Identifiers:
SMILES:
C=CCCC1CO1
InChI:
InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2
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 | 98.14 g/mol | Legacy Database |
| cas-boiling-point | 119-121 °C None | Legacy Database |
| cas-canonical-smile | O1CC1CCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MUUOUUYKIVSIAR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(3-Buten-1-yl)oxirane None | Legacy Database |
| LogP | 1.3514 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.14499999999998 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 | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.170999999999985 | RDKit |
