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Molecule
3-Buten-2-Ol
CAS: 598-32-3 · C4H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-32-3
- Molecular Formula
- C4H8O
- Molecular Mass
- 72.11 g/mol
Identifiers
CAS Registry Number
598-32-3
SMILES
C=CC(C)O
InChI Key
MKUWVMRNQOOSAT-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
Names and Synonyms
- 3-Buten-2-Ol Synonym
- 3-Buten-2-ol Synonym
- 3-Hydroxy-1-butene Synonym
- 1-Buten-3-ol Synonym
- 1-Methyl-2-propen-1-ol Synonym
- Methylvinylcarbinol Synonym
- 1-Methyl-2-propenol Synonym
- 1-Methylallyl alcohol Synonym
- α-Methylallyl alcohol Synonym
- 2-Hydroxy-3-butene Synonym
- (±)-3-Buten-2-ol Synonym
- Racemic-3-buten-2-ol Synonym
- NSC 17481 Synonym
- 1-Methylprop-2-enyl alcohol 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 | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8318 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OC(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKUWVMRNQOOSAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59-59.5 °C | CAS Common Chemistry |
| Name | 3-Buten-2-ol | 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 | 0.5531999999999999 | RDKit |
| 0.5532 | RDKit | |
| Molar Refractivity | 21.877799999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 72.057514876 g/mol | RDKit |
| Boiling Point | 96-97 °C @ 756 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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Quick conversion
MW = 72.11 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O.
