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Molecule
2-(3-Buten-1-Yl)Oxirane
CAS: 10353-53-4 · C6H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10353-53-4
- Molecular Formula
- C6H10O
- Molecular Mass
- 98.14 g/mol
Identifiers
CAS Registry Number
10353-53-4
SMILES
C=CCCC1CO1
InChI Key
MUUOUUYKIVSIAR-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2
Names and Synonyms
- 2-(3-Buten-1-Yl)Oxirane Synonym
- Oxirane, 2-(3-buten-1-yl)- Synonym
- 1-Hexene, 5,6-epoxy- Synonym
- Oxirane, 3-butenyl- Synonym
- 2-(3-Buten-1-yl)oxirane Synonym
- 5,6-Epoxy-1-hexene Synonym
- Diallyl monooxide Synonym
- Diallyl monoxide Synonym
- 2-(3-Butenyl)oxirane Synonym
- 1,2-Epoxy-5-hexene Synonym
- 3-Butenyloxirane Synonym
- ω-Butenyloxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.14 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Boiling Point | 119-121 °C | CAS Common Chemistry |
| Canonical SMILES | O1CC1CCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-2-3-4-6-5-7-6/h2,6H,1,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MUUOUUYKIVSIAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Buten-1-yl)oxirane | 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 | 1.3514 | RDKit |
| Molar Refractivity | 29.170999999999985 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 98.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
