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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 Weight:
84.118 g/mol
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
Identifiers:
SMILES:
C=CC=COC
InChI:
InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| cas-boiling-point | 91.5 °C None | Legacy Database |
| cas-canonical-smile | O(C=CC=C)C None | Legacy Database |
| cas-density | 0.834 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KOCUMXQOUWPSLK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Methoxy-1,3-butadiene None | Legacy Database |
| LogP | 1.3325 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.34599999999999 | RDKit |