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3-Butyn-2-Ol
CAS: 65337-13-5 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65337-13-5
Molecular Formula:
C4H6O
Molecular Mass:
70.09 g/mol
Names and Synonyms:
3-Butyn-2-Ol
3-Butyn-2-ol
Methyl ethynyl carbinol
1-Butyn-3-ol
1-Methyl-2-propyn-1-ol
3-Methyl-1-propyn-3-ol
3-Hydroxy-1-butyne
α-Methylpropargyl alcohol
1-Methylpropargyl alcohol
1-Methyl-2-propynyl alcohol
2-Hydroxy-3-butyne
(±)-But-1-yn-3-ol
(±)-3-Butyn-2-ol
(RS)-1-Butyn-3-ol
DL-1-Butyn-3-ol
NSC 222370
Identifiers:
SMILES:
C#CC(C)O
InChI:
InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3
Key Properties
Boiling Point
106.5 °C
CAS Common Chemistry
Melting Point
-3 °C
CAS Common Chemistry
Density
0.89 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 | 70.09 g/mol | CAS Common Chemistry |
| 70.091 g/mol | RDKit | |
| 70.041864812 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8858 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 106.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKPOMITUDGXOSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3 °C | CAS Common Chemistry |
| Name | 3-Butyn-2-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 0.00040000000000001146 | RDKit |
| Molar Refractivity | 20.513799999999996 | RDKit |
