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2-Hexyloxirane
CAS: 2984-50-1 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2984-50-1
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
2-Hexyloxirane
Oxirane, 2-hexyl-
Octane, 1,2-epoxy-
Oxirane, hexyl-
2-Hexyloxirane
1,2-Epoxyoctane
Octene-1,2-oxide
1,2-Epoxy-n-octane
1-Octene oxide
n-Octene-1,2-oxide
1-Octene epoxide
Octane 1,2-oxide
α-Epoxyoctane
n-Hexyloxirane
1,2-Octylene oxide
1,2-Epoxyoctene
Hexyloxirane
(±)-1,2-Epoxyoctane
NSC 24246
Identifiers:
SMILES:
CCCCCCC1CO1
InChI:
InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3
Key Properties
Boiling Point
60-70 °C
CAS Common Chemistry
Density
0.84 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.839 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 60-70 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJWSNNWLBMSXQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hexyloxirane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.3556 | RDKit |
| Molar Refractivity | 38.499 | RDKit |
