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2-Butyn-1-Ol
CAS: 764-01-2 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
764-01-2
Molecular Formula:
C4H6O
Molecular Weight:
70.091 g/mol
Names and Synonyms:
2-Butyn-1-Ol
Synonym
2-Butyn-1-ol
Synonym
2-Butynol
Synonym
2-Butynyl alcohol
Synonym
1-Hydroxybut-2-yne
Synonym
NSC 222371
Synonym
3-Methylprop-2-yn-1-ol
Synonym
Identifiers:
SMILES:
CC#CCO
InChI:
InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
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 |
|---|---|---|
| cas-canonical-smile | OCC#CC None | Legacy Database |
| cas-density | 0.958 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NEEDEQSZOUAJMU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -2.2 °C None | Legacy Database |
| cas-name | 2-Butyn-1-ol None | Legacy Database |
| LogP | 0.0020000000000000573 | RDKit |
| molecular_mass | 70.09 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 148 °C None | Legacy Database |
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 | 20.5358 | RDKit |