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Molecule
2-Methylbut-3-Yn-2-Ol
CAS: 115-19-5 · C5H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-19-5
- Molecular Formula
- C5H8O
- Molecular Mass
- 84.12 g/mol
Identifiers
CAS Registry Number
115-19-5
SMILES
C#CC(C)(C)O
InChI Key
CEBKHWWANWSNTI-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
Names and Synonyms
- 2-Methylbut-3-Yn-2-Ol Synonym
- 3-Butyn-2-ol, 2-methyl- Synonym
- 2-Propyn-1-ol, 1,1-dimethyl- Synonym
- 2-Methyl-3-butyn-2-ol Synonym
- Dimethylethynylcarbinol Synonym
- 2-Hydroxy-2-methyl-3-butyne Synonym
- Dimethylacetylenecarbinol Synonym
- Ethynyldimethylcarbinol Synonym
- α,α-Dimethylpropargyl alcohol Synonym
- 1,1-Dimethyl-2-propyn-1-ol Synonym
- 1,1-Dimethyl-2-propynol Synonym
- Dimethylethynylmethanol Synonym
- 1,1-Dimethylpropargyl alcohol Synonym
- Dimethylacetylenylcarbinol Synonym
- AB 32 Synonym
- 2-Methyl-2-hydroxy-3-butyne Synonym
- 3-Methyl-3-hydroxy-1-butyne Synonym
- Olfine B Synonym
- 3-Hydroxy-3-methyl-1-butyne Synonym
- 3-Methyl-1-butyn-3-ol Synonym
- AB 32 (alcohol) Synonym
- 2-Methyl-3-butyne-2-ol Synonym
- (1-Hydroxy-1-methylethyl)acetylene Synonym
- 3-Methyl-3-hydroxybutyne Synonym
- NSC 523 Synonym
- 2-Ethynyl-2-propanol Synonym
- Mebynol Synonym
- 3-Methyl-1-butyne-3-ol Synonym
- 2-Methy-3-butyn-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.118 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8637 g/cm3 @ 15.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylbut-3-yn-2-ol | CAS Common Chemistry |
| Boiling Point | 104 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CEBKHWWANWSNTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-butyn-2-ol | CAS Common Chemistry |
| 2-Methylbut-3-yn-2-ol | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 0.3905 | RDKit |
| Molar Refractivity | 25.13079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 84.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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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MW = 84.12 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O.
