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Molecule
1-Methoxy-1,3-Butadiene
CAS: 3036-66-6 · C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3036-66-6
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
3036-66-6
SMILES
C=CC=COC
InChI Key
KOCUMXQOUWPSLK-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3
Names and Synonyms
- 1-Methoxy-1,3-Butadiene Synonym
- 1,3-Butadiene, 1-methoxy- Synonym
- Ether, 1,3-butadienyl methyl Synonym
- 1-Methoxy-1,3-butadiene Synonym
- 1-Methoxybutadiene Synonym
- 1,3-Butadienyl methyl ether Synonym
- NSC 9182 Synonym
- 4-Methoxy-1,3-butadiene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.118 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.834 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 91.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=CC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KOCUMXQOUWPSLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methoxy-1,3-butadiene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.3325 | RDKit |
| Molar Refractivity | 26.34599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 84.12 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
