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3-Butyn-2-Ol
CAS: 2028-63-9 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2028-63-9
Molecular Formula:
C4H6O
Molecular Weight:
70.091 g/mol
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
Identifiers:
SMILES:
C#CC(C)O
InChI:
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
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 | 70.09 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| cas-boiling-point | 106.5 °C None | Legacy Database |
| cas-canonical-smile | C#CC(O)C None | Legacy Database |
| cas-density | 0.8858 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GKPOMITUDGXOSB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -3 °C None | Legacy Database |
| cas-name | 3-Butyn-2-ol None | Legacy Database |
| LogP | 0.00040000000000001146 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.091 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.041864812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 20.513799999999996 | RDKit |