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Molecule
3-Butyn-2-Ol
CAS: 2028-63-9 · C4H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2028-63-9
- Molecular Formula
- C4H6O
- Molecular Mass
- 70.09 g/mol
Identifiers
CAS Registry Number
2028-63-9
SMILES
C#CC(C)O
InChI Key
GKPOMITUDGXOSB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
Names and Synonyms
- 3-Butyn-2-Ol Synonym
- 3-Butyn-2-ol Synonym
- Methyl ethynyl carbinol Synonym
- 1-Butyn-3-ol Synonym
- 1-Methyl-2-propyn-1-ol Synonym
- 3-Methyl-1-propyn-3-ol Synonym
- 3-Hydroxy-1-butyne Synonym
- α-Methylpropargyl alcohol Synonym
- 1-Methylpropargyl alcohol Synonym
- 1-Methyl-2-propynyl alcohol Synonym
- 2-Hydroxy-3-butyne Synonym
- (±)-But-1-yn-3-ol Synonym
- (±)-3-Butyn-2-ol Synonym
- (RS)-1-Butyn-3-ol Synonym
- DL-1-Butyn-3-ol Synonym
- NSC 222370 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8858 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 106.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKPOMITUDGXOSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 3-Butyn-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.00040000000000001146 | RDKit |
| 0.0004 | RDKit | |
| Molar Refractivity | 20.513799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 70.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 70.09 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O.
