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Molecule
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
Identifiers
CAS Registry Number
1436-34-6
SMILES
CCCCC1CO1
InChI Key
WHNBDXQTMPYBAT-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-2-3-4-6-5-7-6/h6H,2-5H2,1H3
Names and Synonyms
- 2-Butyloxirane Systematic Name
- Oxirane, 2-butyl- Synonym
- Hexane, 1,2-epoxy- Synonym
- Oxirane, butyl- Synonym
- 2-Butyloxirane Synonym
- 1,2-Hexene oxide Synonym
- 1,2-Epoxyhexane Synonym
- 1-Hexene epoxide Synonym
- 1-Hexene oxide Synonym
- Butyloxirane Synonym
- (±)-1,2-Epoxyhexane Synonym
- (±)-Butyloxirane Synonym
- NSC 24268 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.16 g/mol | CAS Common Chemistry |
| 100.16099999999999 g/mol | RDKit | |
| 100.161 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8456 g/cm3 @ 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 |
| 1.5754 | RDKit | |
| Molar Refractivity | 29.264999999999983 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 100.16 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
