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3-Butyn-1-Ol
CAS: 927-74-2 | C4H6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-74-2
Molecular Formula:
C4H6O
Molecular Mass:
70.09 g/mol
Names and Synonyms:
3-Butyn-1-Ol
3-Butyn-1-ol
4-Hydroxy-1-butyne
3-Butynyl alcohol
1-Hydroxy-3-butyne
NSC 9708
3-Butyn-1-yl alcohol
1-Butyn-4-ol
(2-Hydroxyethyl)acetylene
3-Butynol
Identifiers:
SMILES:
C#CCCO
InChI:
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
Key Properties
Boiling Point
129 °C
CAS Common Chemistry
Melting Point
-63.6 °C
CAS Common Chemistry
Density
0.92 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 | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9236 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 129 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OTJZCIYGRUNXTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63.6 °C | CAS Common Chemistry |
| Name | 3-Butyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.0020000000000000018 | RDKit |
| Molar Refractivity | 20.5358 | RDKit |
