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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 Mass:
72.11 g/mol
Names and Synonyms:
Methallyl Alcohol
2-Propen-1-ol, 2-methyl-
2-Methyl-2-propen-1-ol
Isopropenyl carbinol
Methallyl alcohol
2-Methylallyl alcohol
3-Hydroxy-2-methylpropene
Isobutenol
Methacryl alcohol
β-Methylallyl alcohol
2-Methylprop-1-en-3-ol
2-Methyl-2-propenol
2-Methallyl alcohol
β-Methallyl alcohol
2-Methyl-3-hydroxy-1-propene
NSC 30674
NSC 404204
Identifiers:
SMILES:
C=C(C)CO
InChI:
InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3
Key Properties
Boiling Point
112-114 °C
CAS Common Chemistry
Melting Point
113-115 °C
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.057514876 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8524 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 112-114 °C | CAS Common Chemistry |
| Canonical SMILES | OCC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BYDRTKVGBRTTIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Methallyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.5548 | RDKit |
| Molar Refractivity | 21.899799999999995 | RDKit |
