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Molecule
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
Identifiers
CAS Registry Number
2984-50-1
SMILES
CCCCCCC1CO1
InChI Key
NJWSNNWLBMSXQR-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-2-3-4-5-6-8-7-9-8/h8H,2-7H2,1H3
Names and Synonyms
- 2-Hexyloxirane Synonym
- Oxirane, 2-hexyl- Synonym
- Octane, 1,2-epoxy- Synonym
- Oxirane, hexyl- Synonym
- 2-Hexyloxirane Synonym
- 1,2-Epoxyoctane Synonym
- Octene-1,2-oxide Synonym
- 1,2-Epoxy-n-octane Synonym
- 1-Octene oxide Synonym
- n-Octene-1,2-oxide Synonym
- 1-Octene epoxide Synonym
- Octane 1,2-oxide Synonym
- α-Epoxyoctane Synonym
- n-Hexyloxirane Synonym
- 1,2-Octylene oxide Synonym
- 1,2-Epoxyoctene Synonym
- Hexyloxirane Synonym
- (±)-1,2-Epoxyoctane Synonym
- NSC 24246 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.839 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 128.22 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
