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2-Butyloxirane
CAS: 1436-34-6 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1436-34-6
Molecular Formula:
C6H12O
Molecular Mass:
100.16 g/mol
Names and Synonyms:
2-Butyloxirane
Oxirane, 2-butyl-
Hexane, 1,2-epoxy-
Oxirane, butyl-
2-Butyloxirane
1,2-Hexene oxide
1,2-Epoxyhexane
1-Hexene epoxide
1-Hexene oxide
Butyloxirane
(±)-1,2-Epoxyhexane
(±)-Butyloxirane
NSC 24268
Identifiers:
SMILES:
CCCCC1CO1
InChI:
InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3
Key Properties
Boiling Point
109-110 °C
CAS Common Chemistry
Melting Point
93-95 °C
CAS Common Chemistry
Density
0.85 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 | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.088815004 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8456 g/cm3 @ Temp: 19.5 °C | CAS Common Chemistry | |
| Boiling Point | 109-110 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHNBDXQTMPYBAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-95 °C | CAS Common Chemistry |
| Name | 2-Butyloxirane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 1.5754000000000001 | RDKit |
| Molar Refractivity | 29.264999999999983 | RDKit |
