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Molecule
Isobutyl Vinyl Ether
CAS: 109-53-5 · C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 109-53-5
- Molecular Formula
- C6H12O
- Molecular Mass
- 100.16 g/mol
Identifiers
CAS Registry Number
109-53-5
SMILES
C=COCC(C)C
InChI Key
OZCMOJQQLBXBKI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3
Names and Synonyms
- Isobutyl Vinyl Ether Synonym
- Propane, 1-(ethenyloxy)-2-methyl- Synonym
- Ether, isobutyl vinyl Synonym
- 1-(Ethenyloxy)-2-methylpropane Synonym
- Isobutyl vinyl ether Synonym
- IVE Synonym
- Vinoflex MO 400 Synonym
- Vinyl isobutyl ether Synonym
- iso-Butyl vinyl ether Synonym
- Lutonal LR 8500 Synonym
- Isobutanol vinyl ether Synonym
- Isobutoxyethene Synonym
- NSC 8265 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 | 0.77 g/cm³ | CAS Common Chemistry |
| 0.7693 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 83 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZCMOJQQLBXBKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | Isobutyl vinyl ether | 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 | 9.23 Ų | RDKit |
| LogP | 1.8025 | RDKit |
| 1.94 | chempirical lib | |
| Molar Refractivity | 30.986999999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 100.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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 = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O.
