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2-Methylbut-3-Yn-2-Ol
CAS: 115-19-5 | C5H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-19-5
Molecular Formula:
C5H8O
Molecular Mass:
84.12 g/mol
Names and Synonyms:
2-Methylbut-3-Yn-2-Ol
3-Butyn-2-ol, 2-methyl-
2-Propyn-1-ol, 1,1-dimethyl-
2-Methyl-3-butyn-2-ol
Dimethylethynylcarbinol
2-Hydroxy-2-methyl-3-butyne
Dimethylacetylenecarbinol
Ethynyldimethylcarbinol
α,α-Dimethylpropargyl alcohol
1,1-Dimethyl-2-propyn-1-ol
1,1-Dimethyl-2-propynol
Dimethylethynylmethanol
1,1-Dimethylpropargyl alcohol
Dimethylacetylenylcarbinol
AB 32
2-Methyl-2-hydroxy-3-butyne
3-Methyl-3-hydroxy-1-butyne
Olfine B
3-Hydroxy-3-methyl-1-butyne
3-Methyl-1-butyn-3-ol
AB 32 (alcohol)
2-Methyl-3-butyne-2-ol
(1-Hydroxy-1-methylethyl)acetylene
3-Methyl-3-hydroxybutyne
NSC 523
2-Ethynyl-2-propanol
Mebynol
3-Methyl-1-butyne-3-ol
2-Methy-3-butyn-2-ol
Identifiers:
SMILES:
C#CC(C)(C)O
InChI:
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
Key Properties
Boiling Point
104 °C
CAS Common Chemistry
Melting Point
3 °C
CAS Common Chemistry
Density
0.86 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 | 84.12 g/mol | CAS Common Chemistry |
| 84.11799999999998 g/mol | RDKit | |
| 84.057514876 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8637 g/cm3 @ Temp: 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 | RDKit |
