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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 Weight:
84.11799999999998 g/mol
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
Identifiers:
SMILES:
C#CC(C)(C)O
InChI:
InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.12 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Methylbut-3-yn-2-ol None | Legacy Database |
| cas-boiling-point | 104 °C None | Legacy Database |
| cas-canonical-smile | C#CC(O)(C)C None | Legacy Database |
| cas-density | 0.8637 g/cm3 @ Temp: 15.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CEBKHWWANWSNTI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 3 °C None | Legacy Database |
| cas-name | 2-Methyl-3-butyn-2-ol None | Legacy Database |
| wikipedia-name | 2-Methylbut-3-yn-2-ol None | Legacy Database |
| LogP | 0.3905 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.11799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.13079999999999 | RDKit |