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Molecule
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
Identifiers
CAS Registry Number
513-42-8
SMILES
C=C(C)CO
InChI Key
BYDRTKVGBRTTIT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3
Names and Synonyms
- Methallyl Alcohol Common Name
- 2-Propen-1-ol, 2-methyl- Synonym
- 2-Methyl-2-propen-1-ol Synonym
- Isopropenyl carbinol Synonym
- Methallyl alcohol Synonym
- 2-Methylallyl alcohol Synonym
- 3-Hydroxy-2-methylpropene Synonym
- Isobutenol Synonym
- Methacryl alcohol Synonym
- β-Methylallyl alcohol Synonym
- 2-Methylprop-1-en-3-ol Synonym
- 2-Methyl-2-propenol Synonym
- 2-Methallyl alcohol Synonym
- β-Methallyl alcohol Synonym
- 2-Methyl-3-hydroxy-1-propene Synonym
- NSC 30674 Synonym
- NSC 404204 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 72.11 g/mol | CAS Common Chemistry |
| 72.10699999999999 g/mol | RDKit | |
| 72.107 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8524 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 72.11 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
