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Methallyl Alcohol
CAS: 513-42-8 | C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
513-42-8
Molecular Formula:
C4H8O
Molecular Weight:
72.10699999999999 g/mol
Names and Synonyms:
Methallyl Alcohol
Common Name
NSC 404204
Synonym
NSC 30674
Synonym
2-Methyl-3-hydroxy-1-propene
Synonym
β-Methallyl alcohol
Synonym
2-Methallyl alcohol
Synonym
2-Methyl-2-propenol
Synonym
2-Methylprop-1-en-3-ol
Synonym
β-Methylallyl alcohol
Synonym
Methacryl alcohol
Synonym
Isobutenol
Synonym
3-Hydroxy-2-methylpropene
Synonym
2-Methylallyl alcohol
Synonym
Methallyl alcohol
Synonym
Isopropenyl carbinol
Synonym
2-Methyl-2-propen-1-ol
Synonym
2-Propen-1-ol, 2-methyl-
Synonym
Identifiers:
SMILES:
C=C(C)CO
InChI:
InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 72.10699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 72.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5548 | RDKit |
| molecular_mass | 72.11 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 112-114 °C None | Legacy Database |
| cas-canonical-smile | OCC(=C)C None | Legacy Database |
| cas-density | 0.8524 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BYDRTKVGBRTTIT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 113-115 °C None | Legacy Database |
| cas-name | Methallyl alcohol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.899799999999995 | RDKit |