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1-Hexyn-3-Ol
CAS: 105-31-7 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-31-7
Molecular Formula:
C6H10O
Molecular Mass:
98.14 g/mol
Names and Synonyms:
1-Hexyn-3-Ol
1-Hexyn-3-ol
Propylethinylcarbinol
1-Propylpropargyl alcohol
3-Hydroxy-1-hexyne
(±)-3-Hydroxyhex-1-yne
(RS)-1-Hexyn-3-ol
(±)-1-Hexyn-3-ol
NSC 244896
Identifiers:
SMILES:
C#CC(O)CCC
InChI:
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Melting Point
-80 °C
CAS Common Chemistry
Density
0.87 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 | 98.14 g/mol | CAS Common Chemistry |
| 98.14500000000001 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8704 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTFTWJYRQNTCHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | 1-Hexyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.7806 | RDKit |
| Molar Refractivity | 29.747799999999987 | RDKit |
