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2-(5-Hexen-1-Yl)Oxirane
CAS: 19600-63-6 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19600-63-6
Molecular Formula:
C8H14O
Molecular Weight:
126.19899999999998 g/mol
Names and Synonyms:
2-(5-Hexen-1-Yl)Oxirane
2-Hex-5-enyloxirane
(5-Hexen-1-yl)oxirane
ω-Hexenyl oxirane
(±)-5-Hexenyloxirane
(±)-1,2-Epoxyoct-7-ene
5-Hexenyloxirane
1,2-Epoxy-7-octene
7,8-Epoxy-1-octene
2-(5-Hexen-1-yl)oxirane
Oxirane, 5-hexenyl-
1-Octene, 7,8-epoxy-
Oxirane, 2-(5-hexen-1-yl)-
Identifiers:
SMILES:
C=CCCCCC1CO1
InChI:
InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.19899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1315999999999997 | RDKit |
| molecular_mass | 126.20 g/mol | Legacy Database |
| cas-boiling-point | 65 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O1CC1CCCCC=C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UKTHULMXFLCNAV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(5-Hexen-1-yl)oxirane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.405 | RDKit |
